1,2-bis(3-methylphenyl)ethene-1,2-dithiol

C16H16S2 — CID 76563900

IUPAC1,2-bis(3-methylphenyl)ethene-1,2-dithiol
SMILESCc1cccc(C(S)=C(S)c2cccc(C)c2)c1
InChIInChI=1S/C16H16S2/c1-11-5-3-7-13(9-11)15(17)16(18)14-8-4-6-12(2)10-14/h3-10,17-18H,1-2H3
InChIKeyGPZYOSGGZHORMM-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.99
Rot. Bonds2

About 1,2-bis(3-methylphenyl)ethene-1,2-dithiol

1,2-bis(3-methylphenyl)ethene-1,2-dithiol (PubChem CID 76563900) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1,2-bis(3-methylphenyl)ethene-1,2-dithiol.

Molecular Properties

Compound Name1,2-bis(3-methylphenyl)ethene-1,2-dithiol
PubChem CID76563900
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name1,2-bis(3-methylphenyl)ethene-1,2-dithiol
SMILESCc1cccc(C(S)=C(S)c2cccc(C)c2)c1
InChIInChI=1S/C16H16S2/c1-11-5-3-7-13(9-11)15(17)16(18)14-8-4-6-12(2)10-14/h3-10,17-18H,1-2H3
InChIKeyGPZYOSGGZHORMM-UHFFFAOYSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
(3-methylphenyl)-methylsulfinylmethanone
CID 87156160
3-methylbenzenecarboselenoic Se-acid
CID 166513879
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
CID 101297342
CID 101297342
gallium tris(3-methylbenzoate)
CID 22604030
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
ethane;methanol;1,3-xylene
CID 156743127
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-methylphenyl)ethene-1,2-dithiol?
The IUPAC name of 1,2-bis(3-methylphenyl)ethene-1,2-dithiol (CID 76563900) is 1,2-bis(3-methylphenyl)ethene-1,2-dithiol.
What is the SMILES notation for 1,2-bis(3-methylphenyl)ethene-1,2-dithiol?
The canonical SMILES for 1,2-bis(3-methylphenyl)ethene-1,2-dithiol is Cc1cccc(C(S)=C(S)c2cccc(C)c2)c1.
What is the InChIKey of 1,2-bis(3-methylphenyl)ethene-1,2-dithiol?
The InChIKey is GPZYOSGGZHORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c1-11-5-3-7-13(9-11)15(17)16(18)14-8-4-6-12(2)10-14/h3-10,17-18H,1-2H3.
What are the key properties of 1,2-bis(3-methylphenyl)ethene-1,2-dithiol?
1,2-bis(3-methylphenyl)ethene-1,2-dithiol has a molecular weight of 272.44 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-methylphenyl)ethene-1,2-dithiol is sourced from PubChem (CID 76563900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).