1,1'-(butane-1,4-diyldisulfanediyl)dibenzene 5330-89-2

Details:

Identification and Related Records
【Name】
1,1'-(butane-1,4-diyldisulfanediyl)dibenzene
【CAS Registry number】
5330-89-2
【Synonyms】
1,1'
-(butane-1,4-diyldisulfanediyl)dibenzene
NSC2536
AC1Q7DZU
AC1L58CX
1,4-Bis-(phenylmercapto)butane
MolPort-002-874-049
KST-1B5839
1,4-BIS(PHENYLTHIO)BUTANE
4-phenylsulfanylbutylsulfanylbenzene
NSC-2536
AR-1B3543
ZINC01640987
AKOS005097513
6G-417S
1-{[4-(phenylsulfanyl)butyl]sulfanyl}benzene
【Molecular Formula】
C16H18S2 (Products with the same molecular formula)
【Molecular Weight】
274.4441
【Inchi】
InChI=1/C16H18S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
【Canonical SMILES】
C1=CC=C(C=C1)SCCCCSC2=CC=CC=C2
【MOL File】
5330-89-2.mol
Chemical and Physical Properties
【Density】
1.12g/cm3
【Boiling Point】
408°C at 760 mmHg
【Refractive Index】
1.622
【Flash Point】
200.9°C
【Computed Properties】
Molecular Weight:274.44412 [g/mol]
Molecular Formula:C16H18S2
XLogP3-AA:5.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:7
Exact Mass:274.084992
MonoIsotopic Mass:274.084992
Topological Polar Surface Area:50.6
Heavy Atom Count:18
Formal Charge:0
Complexity:171
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:158