3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione

C16H22S3 — CID 15420836

IUPAC3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(SC2=CC(=S)CC(C)(C)C2)C1
InChIInChI=1S/C16H22S3/c1-15(2)7-11(17)5-13(9-15)19-14-6-12(18)8-16(3,4)10-14/h5-6H,7-10H2,1-4H3
InChIKeyJUSMCWYXVVVWLC-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.87
Rot. Bonds2

About 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione

3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione (PubChem CID 15420836) has the molecular formula C16H22S3 and a molecular weight of 310.55 g/mol. Its IUPAC name is 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
PubChem CID15420836
Molecular FormulaC16H22S3
Molecular Weight310.55 g/mol
Exact Mass310.09
IUPAC Name3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(SC2=CC(=S)CC(C)(C)C2)C1
InChIInChI=1S/C16H22S3/c1-15(2)7-11(17)5-13(9-15)19-14-6-12(18)8-16(3,4)10-14/h5-6H,7-10H2,1-4H3
InChIKeyJUSMCWYXVVVWLC-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione?
The IUPAC name of 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione (CID 15420836) is 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione.
What is the SMILES notation for 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione?
The canonical SMILES for 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione is CC1(C)CC(=S)C=C(SC2=CC(=S)CC(C)(C)C2)C1.
What is the InChIKey of 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione?
The InChIKey is JUSMCWYXVVVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S3/c1-15(2)7-11(17)5-13(9-15)19-14-6-12(18)8-16(3,4)10-14/h5-6H,7-10H2,1-4H3.
What are the key properties of 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione?
3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione has a molecular weight of 310.55 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethyl-3-sulfanylidenecyclohexen-1-yl)sulfanyl-5,5-dimethylcyclohex-2-ene-1-thione is sourced from PubChem (CID 15420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).