(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol

C32H30Br2S4 — CID 143639420

IUPAC(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol
SMILESS/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1.S/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1
InChIInChI=1S/2C16H15BrS2/c2*17-11-10-12-6-8-14(9-7-12)16(19)15(18)13-4-2-1-3-5-13/h2*1-9,18-19H,10-11H2/b2*16-15-
InChIKeyHEXXYEPCQPAEJW-QZGBSHQZSA-N
MW702.67 g/mol
LogP10.62
Rot. Bonds8

About (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol

(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol (PubChem CID 143639420) has the molecular formula C32H30Br2S4 and a molecular weight of 702.67 g/mol. Its IUPAC name is (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol.

Molecular Properties

Compound Name(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol
PubChem CID143639420
Molecular FormulaC32H30Br2S4
Molecular Weight702.67 g/mol
Exact Mass699.96
IUPAC Name(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol
SMILESS/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1.S/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1
InChIInChI=1S/2C16H15BrS2/c2*17-11-10-12-6-8-14(9-7-12)16(19)15(18)13-4-2-1-3-5-13/h2*1-9,18-19H,10-11H2/b2*16-15-
InChIKeyHEXXYEPCQPAEJW-QZGBSHQZSA-N
XLogP10.62
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-bromoethyl)phenyl]-2-hydroxy-1-phenylethanone
CID 86260257
1-(2-bromoethyl)-4-phenylsulfanylbenzene
CID 174361332
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518
1-(bromomethyl)-4-(1,2,2-triphenylethenyl)benzene;ethane
CID 144540083
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
lithium;4-bromobutylbenzene;hydride
CID 175042628
1-[4-(2-bromoethyl)phenyl]but-3-en-1-one
CID 166519644
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
[(Z)-5-bromo-1-phenylpent-2-en-2-yl]benzene
CID 19703232
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
CID 174426970
CID 174426970
(1S)-1-[4-(2-bromoethyl)phenyl]-2-phenylethanamine;hydrochloride
CID 67924879

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol?
The IUPAC name of (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol (CID 143639420) is (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol.
What is the SMILES notation for (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol?
The canonical SMILES for (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol is S/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1.S/C(=C(\S)c1ccc(CCBr)cc1)c1ccccc1.
What is the InChIKey of (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol?
The InChIKey is HEXXYEPCQPAEJW-QZGBSHQZSA-N. The full InChI is InChI=1S/2C16H15BrS2/c2*17-11-10-12-6-8-14(9-7-12)16(19)15(18)13-4-2-1-3-5-13/h2*1-9,18-19H,10-11H2/b2*16-15-.
What are the key properties of (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol?
(Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol has a molecular weight of 702.67 g/mol, XLogP of 10.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2-bromoethyl)phenyl]-2-phenylethene-1,2-dithiol is sourced from PubChem (CID 143639420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).