1-(3-methylphenyl)ethane-1,2-dithiol

C9H12S2 — CID 143743400

IUPAC1-(3-methylphenyl)ethane-1,2-dithiol
SMILESCc1cccc(C(S)CS)c1
InChIInChI=1S/C9H12S2/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyHUUJJHWNIYXMEF-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.90
Rot. Bonds2

About 1-(3-methylphenyl)ethane-1,2-dithiol

1-(3-methylphenyl)ethane-1,2-dithiol (PubChem CID 143743400) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)ethane-1,2-dithiol.

Molecular Properties

Compound Name1-(3-methylphenyl)ethane-1,2-dithiol
PubChem CID143743400
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name1-(3-methylphenyl)ethane-1,2-dithiol
SMILESCc1cccc(C(S)CS)c1
InChIInChI=1S/C9H12S2/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyHUUJJHWNIYXMEF-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 143383161
CID 142381961
CID 142381961
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
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[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)ethane-1,2-dithiol?
The IUPAC name of 1-(3-methylphenyl)ethane-1,2-dithiol (CID 143743400) is 1-(3-methylphenyl)ethane-1,2-dithiol.
What is the SMILES notation for 1-(3-methylphenyl)ethane-1,2-dithiol?
The canonical SMILES for 1-(3-methylphenyl)ethane-1,2-dithiol is Cc1cccc(C(S)CS)c1.
What is the InChIKey of 1-(3-methylphenyl)ethane-1,2-dithiol?
The InChIKey is HUUJJHWNIYXMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5,9-11H,6H2,1H3.
What are the key properties of 1-(3-methylphenyl)ethane-1,2-dithiol?
1-(3-methylphenyl)ethane-1,2-dithiol has a molecular weight of 184.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)ethane-1,2-dithiol is sourced from PubChem (CID 143743400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).