(1-butylazetidin-3-ylidene)methanethiol

C8H15NS — CID 139336469

IUPAC(1-butylazetidin-3-ylidene)methanethiol
SMILESCCCCN1CC(=CS)C1
InChIInChI=1S/C8H15NS/c1-2-3-4-9-5-8(6-9)7-10/h7,10H,2-6H2,1H3
InChIKeyZTJYLUBKSPXECT-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.92
Rot. Bonds3

About (1-butylazetidin-3-ylidene)methanethiol

(1-butylazetidin-3-ylidene)methanethiol (PubChem CID 139336469) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (1-butylazetidin-3-ylidene)methanethiol.

Molecular Properties

Compound Name(1-butylazetidin-3-ylidene)methanethiol
PubChem CID139336469
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(1-butylazetidin-3-ylidene)methanethiol
SMILESCCCCN1CC(=CS)C1
InChIInChI=1S/C8H15NS/c1-2-3-4-9-5-8(6-9)7-10/h7,10H,2-6H2,1H3
InChIKeyZTJYLUBKSPXECT-UHFFFAOYSA-N
XLogP1.92
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-butylazetidin-3-ylidene)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 (1-butylazetidin-3-ylidene)methanethiol?
The IUPAC name of (1-butylazetidin-3-ylidene)methanethiol (CID 139336469) is (1-butylazetidin-3-ylidene)methanethiol.
What is the SMILES notation for (1-butylazetidin-3-ylidene)methanethiol?
The canonical SMILES for (1-butylazetidin-3-ylidene)methanethiol is CCCCN1CC(=CS)C1.
What is the InChIKey of (1-butylazetidin-3-ylidene)methanethiol?
The InChIKey is ZTJYLUBKSPXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-3-4-9-5-8(6-9)7-10/h7,10H,2-6H2,1H3.
What are the key properties of (1-butylazetidin-3-ylidene)methanethiol?
(1-butylazetidin-3-ylidene)methanethiol has a molecular weight of 157.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylazetidin-3-ylidene)methanethiol is sourced from PubChem (CID 139336469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).