CID 59060452

C9H12S — CID 59060452

IUPAC—
SMILES[3H]CSC#CCC/C=C(/[CH])C
InChIInChI=1S/C9H12S/c1-9(2)7-5-4-6-8-10-3/h1,7H,4-5H2,2-3H3/b9-7-/i3T
InChIKeyLDMIJRIZMQCCQQ-NAWBHVKASA-N
MW154.27 g/mol
LogP2.75
Rot. Bonds3

About CID 59060452

CID 59060452 (PubChem CID 59060452) has the molecular formula C9H12S and a molecular weight of 154.27 g/mol.

Molecular Properties

Compound NameCID 59060452
PubChem CID59060452
Molecular FormulaC9H12S
Molecular Weight154.27 g/mol
Exact Mass154.07
IUPAC Name—
SMILES[3H]CSC#CCC/C=C(/[CH])C
InChIInChI=1S/C9H12S/c1-9(2)7-5-4-6-8-10-3/h1,7H,4-5H2,2-3H3/b9-7-/i3T
InChIKeyLDMIJRIZMQCCQQ-NAWBHVKASA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 59060452 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 CID 59060452?
The IUPAC name of CID 59060452 (CID 59060452) is not available.
What is the SMILES notation for CID 59060452?
The canonical SMILES for CID 59060452 is [3H]CSC#CCC/C=C(/[CH])C.
What is the InChIKey of CID 59060452?
The InChIKey is LDMIJRIZMQCCQQ-NAWBHVKASA-N. The full InChI is InChI=1S/C9H12S/c1-9(2)7-5-4-6-8-10-3/h1,7H,4-5H2,2-3H3/b9-7-/i3T.
What are the key properties of CID 59060452?
CID 59060452 has a molecular weight of 154.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59060452 is sourced from PubChem (CID 59060452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).