1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol

C16H16S4 — CID 76564021

IUPAC1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
SMILESCc1ccc(SC(S)=C(S)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16S4/c1-11-3-7-13(8-4-11)19-15(17)16(18)20-14-9-5-12(2)6-10-14/h3-10,17-18H,1-2H3
InChIKeyZLXSMQLESJAOHN-UHFFFAOYSA-N
MW336.57 g/mol
LogP6.17
Rot. Bonds4

About 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol

1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol (PubChem CID 76564021) has the molecular formula C16H16S4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol.

Molecular Properties

Compound Name1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
PubChem CID76564021
Molecular FormulaC16H16S4
Molecular Weight336.57 g/mol
Exact Mass336.01
IUPAC Name1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
SMILESCc1ccc(SC(S)=C(S)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C16H16S4/c1-11-3-7-13(8-4-11)19-15(17)16(18)20-14-9-5-12(2)6-10-14/h3-10,17-18H,1-2H3
InChIKeyZLXSMQLESJAOHN-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 15627206
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O-ethyl (4-methylphenyl)sulfanylmethanethioate
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(4-methylphenyl) carbamimidothioate;hydrochloride
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2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
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1-methyl-4-[(Z)-1-(4-methylphenyl)but-2-en-2-yl]sulfanylbenzene
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1-methyl-4-[(E)-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
CID 102074972
ethane;methanol;1,4-xylene
CID 171074418
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
(Z)-1,2-bis[(4-methoxyphenyl)sulfanyl]ethene-1,2-dithiolate;(Z)-1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiolate;nickel
CID 58219140

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol?
The IUPAC name of 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol (CID 76564021) is 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol.
What is the SMILES notation for 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol?
The canonical SMILES for 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol is Cc1ccc(SC(S)=C(S)Sc2ccc(C)cc2)cc1.
What is the InChIKey of 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol?
The InChIKey is ZLXSMQLESJAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S4/c1-11-3-7-13(8-4-11)19-15(17)16(18)20-14-9-5-12(2)6-10-14/h3-10,17-18H,1-2H3.
What are the key properties of 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol?
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol has a molecular weight of 336.57 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol is sourced from PubChem (CID 76564021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).