4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione

C9H14S3 — CID 87217185

IUPAC4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione
SMILESCC(C)(S)C(S)C1C=CC(=S)C1
InChIInChI=1S/C9H14S3/c1-9(2,12)8(11)6-3-4-7(10)5-6/h3-4,6,8,11-12H,5H2,1-2H3
InChIKeyADBFOIRFAWFIJT-UHFFFAOYSA-N
MW218.41 g/mol
LogP2.94
Rot. Bonds2

About 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione

4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione (PubChem CID 87217185) has the molecular formula C9H14S3 and a molecular weight of 218.41 g/mol. Its IUPAC name is 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione.

Molecular Properties

Compound Name4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione
PubChem CID87217185
Molecular FormulaC9H14S3
Molecular Weight218.41 g/mol
Exact Mass218.03
IUPAC Name4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione
SMILESCC(C)(S)C(S)C1C=CC(=S)C1
InChIInChI=1S/C9H14S3/c1-9(2,12)8(11)6-3-4-7(10)5-6/h3-4,6,8,11-12H,5H2,1-2H3
InChIKeyADBFOIRFAWFIJT-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione?
The IUPAC name of 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione (CID 87217185) is 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione.
What is the SMILES notation for 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione?
The canonical SMILES for 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione is CC(C)(S)C(S)C1C=CC(=S)C1.
What is the InChIKey of 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione?
The InChIKey is ADBFOIRFAWFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S3/c1-9(2,12)8(11)6-3-4-7(10)5-6/h3-4,6,8,11-12H,5H2,1-2H3.
What are the key properties of 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione?
4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione has a molecular weight of 218.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1,2-bis(sulfanyl)propyl]cyclopent-2-ene-1-thione is sourced from PubChem (CID 87217185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).