cyclopenta-1,3-dien-1-ylmethanethiol

C6H8S — CID 12576233

IUPACcyclopenta-1,3-dien-1-ylmethanethiol
SMILESSCC1=CC=CC1
InChIInChI=1S/C6H8S/c7-5-6-3-1-2-4-6/h1-3,7H,4-5H2
InChIKeyAEYCHEYQCPPNJC-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.80
Rot. Bonds1

About cyclopenta-1,3-dien-1-ylmethanethiol

cyclopenta-1,3-dien-1-ylmethanethiol (PubChem CID 12576233) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is cyclopenta-1,3-dien-1-ylmethanethiol.

Molecular Properties

Compound Namecyclopenta-1,3-dien-1-ylmethanethiol
PubChem CID12576233
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Namecyclopenta-1,3-dien-1-ylmethanethiol
SMILESSCC1=CC=CC1
InChIInChI=1S/C6H8S/c7-5-6-3-1-2-4-6/h1-3,7H,4-5H2
InChIKeyAEYCHEYQCPPNJC-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-dien-1-ylmethanethiol?
The IUPAC name of cyclopenta-1,3-dien-1-ylmethanethiol (CID 12576233) is cyclopenta-1,3-dien-1-ylmethanethiol.
What is the SMILES notation for cyclopenta-1,3-dien-1-ylmethanethiol?
The canonical SMILES for cyclopenta-1,3-dien-1-ylmethanethiol is SCC1=CC=CC1.
What is the InChIKey of cyclopenta-1,3-dien-1-ylmethanethiol?
The InChIKey is AEYCHEYQCPPNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S/c7-5-6-3-1-2-4-6/h1-3,7H,4-5H2.
What are the key properties of cyclopenta-1,3-dien-1-ylmethanethiol?
cyclopenta-1,3-dien-1-ylmethanethiol has a molecular weight of 112.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-dien-1-ylmethanethiol is sourced from PubChem (CID 12576233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).