3,5-dichloro-6-methylcyclohex-2-ene-1-thione

C7H8Cl2S — CID 91374901

IUPAC3,5-dichloro-6-methylcyclohex-2-ene-1-thione
SMILESCC1C(=S)C=C(Cl)CC1Cl
InChIInChI=1S/C7H8Cl2S/c1-4-6(9)2-5(8)3-7(4)10/h3-4,6H,2H2,1H3
InChIKeyHAWJCNBHQAQNSI-UHFFFAOYSA-N
MW195.11 g/mol
LogP3.13
Rot. Bonds

About 3,5-dichloro-6-methylcyclohex-2-ene-1-thione

3,5-dichloro-6-methylcyclohex-2-ene-1-thione (PubChem CID 91374901) has the molecular formula C7H8Cl2S and a molecular weight of 195.11 g/mol. Its IUPAC name is 3,5-dichloro-6-methylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name3,5-dichloro-6-methylcyclohex-2-ene-1-thione
PubChem CID91374901
Molecular FormulaC7H8Cl2S
Molecular Weight195.11 g/mol
Exact Mass193.97
IUPAC Name3,5-dichloro-6-methylcyclohex-2-ene-1-thione
SMILESCC1C(=S)C=C(Cl)CC1Cl
InChIInChI=1S/C7H8Cl2S/c1-4-6(9)2-5(8)3-7(4)10/h3-4,6H,2H2,1H3
InChIKeyHAWJCNBHQAQNSI-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-methylcyclohex-2-ene-1-thione?
The IUPAC name of 3,5-dichloro-6-methylcyclohex-2-ene-1-thione (CID 91374901) is 3,5-dichloro-6-methylcyclohex-2-ene-1-thione.
What is the SMILES notation for 3,5-dichloro-6-methylcyclohex-2-ene-1-thione?
The canonical SMILES for 3,5-dichloro-6-methylcyclohex-2-ene-1-thione is CC1C(=S)C=C(Cl)CC1Cl.
What is the InChIKey of 3,5-dichloro-6-methylcyclohex-2-ene-1-thione?
The InChIKey is HAWJCNBHQAQNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2S/c1-4-6(9)2-5(8)3-7(4)10/h3-4,6H,2H2,1H3.
What are the key properties of 3,5-dichloro-6-methylcyclohex-2-ene-1-thione?
3,5-dichloro-6-methylcyclohex-2-ene-1-thione has a molecular weight of 195.11 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-methylcyclohex-2-ene-1-thione is sourced from PubChem (CID 91374901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).