5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione

C8H12S2 — CID 12555821

IUPAC5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(S)C1
InChIInChI=1S/C8H12S2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3
InChIKeyHAJWSODOAVSDLZ-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.99
Rot. Bonds

About 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione

5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione (PubChem CID 12555821) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione
PubChem CID12555821
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(S)C1
InChIInChI=1S/C8H12S2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3
InChIKeyHAJWSODOAVSDLZ-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione?
The IUPAC name of 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione (CID 12555821) is 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione.
What is the SMILES notation for 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione?
The canonical SMILES for 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione is CC1(C)CC(=S)C=C(S)C1.
What is the InChIKey of 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione?
The InChIKey is HAJWSODOAVSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-8(2)4-6(9)3-7(10)5-8/h3,9H,4-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione?
5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione has a molecular weight of 172.32 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-sulfanylcyclohex-2-ene-1-thione is sourced from PubChem (CID 12555821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).