[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol

C10H15NS — CID 170234033

IUPAC[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol
SMILESC=C(CC1=CC=C(CS)C1)NC
InChIInChI=1S/C10H15NS/c1-8(11-2)5-9-3-4-10(6-9)7-12/h3-4,11-12H,1,5-7H2,2H3
InChIKeyWIYMUFYOKIIVAU-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.30
Rot. Bonds4

About [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol

[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol (PubChem CID 170234033) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol
PubChem CID170234033
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol
SMILESC=C(CC1=CC=C(CS)C1)NC
InChIInChI=1S/C10H15NS/c1-8(11-2)5-9-3-4-10(6-9)7-12/h3-4,11-12H,1,5-7H2,2H3
InChIKeyWIYMUFYOKIIVAU-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol?
The IUPAC name of [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol (CID 170234033) is [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol.
What is the SMILES notation for [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol?
The canonical SMILES for [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol is C=C(CC1=CC=C(CS)C1)NC.
What is the InChIKey of [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol?
The InChIKey is WIYMUFYOKIIVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-8(11-2)5-9-3-4-10(6-9)7-12/h3-4,11-12H,1,5-7H2,2H3.
What are the key properties of [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol?
[4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol has a molecular weight of 181.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(methylamino)prop-2-enyl]cyclopenta-1,3-dien-1-yl]methanethiol is sourced from PubChem (CID 170234033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).