3-methylcyclohex-3-ene-1,1-dithiol

C7H12S2 — CID 156791845

IUPAC3-methylcyclohex-3-ene-1,1-dithiol
SMILESCC1=CCCC(S)(S)C1
InChIInChI=1S/C7H12S2/c1-6-3-2-4-7(8,9)5-6/h3,8-9H,2,4-5H2,1H3
InChIKeyOVBBLYBVENGOIN-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.67
Rot. Bonds

About 3-methylcyclohex-3-ene-1,1-dithiol

3-methylcyclohex-3-ene-1,1-dithiol (PubChem CID 156791845) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 3-methylcyclohex-3-ene-1,1-dithiol.

Molecular Properties

Compound Name3-methylcyclohex-3-ene-1,1-dithiol
PubChem CID156791845
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name3-methylcyclohex-3-ene-1,1-dithiol
SMILESCC1=CCCC(S)(S)C1
InChIInChI=1S/C7H12S2/c1-6-3-2-4-7(8,9)5-6/h3,8-9H,2,4-5H2,1H3
InChIKeyOVBBLYBVENGOIN-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(4Z)-1,5-dimethylcyclooct-4-en-1-ol
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7-methyl-4-oxaspiro[2.5]oct-6-ene
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2,7-dimethylcyclodeca-1,4,7-triene
CID 162884907
ethane;1-methylcyclobutene
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1-methylcyclobutene;sulfane
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5-hydroperoxy-1-methyl-5-[(E)-3-(3-methylcyclohex-3-en-1-yl)but-2-en-2-yl]cyclohexene
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CID 102105199
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
CID 131870974
(1R)-4-methyl-1-propan-2-ylcyclohex-3-ene-1-thiol
CID 124636135
1,4-dimethylcyclooct-4-en-1-ol
CID 68739487

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohex-3-ene-1,1-dithiol?
The IUPAC name of 3-methylcyclohex-3-ene-1,1-dithiol (CID 156791845) is 3-methylcyclohex-3-ene-1,1-dithiol.
What is the SMILES notation for 3-methylcyclohex-3-ene-1,1-dithiol?
The canonical SMILES for 3-methylcyclohex-3-ene-1,1-dithiol is CC1=CCCC(S)(S)C1.
What is the InChIKey of 3-methylcyclohex-3-ene-1,1-dithiol?
The InChIKey is OVBBLYBVENGOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-6-3-2-4-7(8,9)5-6/h3,8-9H,2,4-5H2,1H3.
What are the key properties of 3-methylcyclohex-3-ene-1,1-dithiol?
3-methylcyclohex-3-ene-1,1-dithiol has a molecular weight of 160.31 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohex-3-ene-1,1-dithiol is sourced from PubChem (CID 156791845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).