1-cyclohepta-1,3,5-trien-1-ylethanethiol

C9H12S — CID 142981242

IUPAC1-cyclohepta-1,3,5-trien-1-ylethanethiol
SMILESCC(S)C1=CC=CC=CC1
InChIInChI=1S/C9H12S/c1-8(10)9-6-4-2-3-5-7-9/h2-6,8,10H,7H2,1H3
InChIKeyXFOCOOPYMWBJAN-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.75
Rot. Bonds1

About 1-cyclohepta-1,3,5-trien-1-ylethanethiol

1-cyclohepta-1,3,5-trien-1-ylethanethiol (PubChem CID 142981242) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5-trien-1-ylethanethiol.

Molecular Properties

Compound Name1-cyclohepta-1,3,5-trien-1-ylethanethiol
PubChem CID142981242
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-cyclohepta-1,3,5-trien-1-ylethanethiol
SMILESCC(S)C1=CC=CC=CC1
InChIInChI=1S/C9H12S/c1-8(10)9-6-4-2-3-5-7-9/h2-6,8,10H,7H2,1H3
InChIKeyXFOCOOPYMWBJAN-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.75
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 1-cyclohepta-1,3,5-trien-1-ylethanethiol?
The IUPAC name of 1-cyclohepta-1,3,5-trien-1-ylethanethiol (CID 142981242) is 1-cyclohepta-1,3,5-trien-1-ylethanethiol.
What is the SMILES notation for 1-cyclohepta-1,3,5-trien-1-ylethanethiol?
The canonical SMILES for 1-cyclohepta-1,3,5-trien-1-ylethanethiol is CC(S)C1=CC=CC=CC1.
What is the InChIKey of 1-cyclohepta-1,3,5-trien-1-ylethanethiol?
The InChIKey is XFOCOOPYMWBJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-8(10)9-6-4-2-3-5-7-9/h2-6,8,10H,7H2,1H3.
What are the key properties of 1-cyclohepta-1,3,5-trien-1-ylethanethiol?
1-cyclohepta-1,3,5-trien-1-ylethanethiol has a molecular weight of 152.26 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5-trien-1-ylethanethiol is sourced from PubChem (CID 142981242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).