S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate

C13H17NO2S — CID 159727140

IUPACS-(3-oxopentyl) N-(4-methylphenyl)carbamothioate
SMILESCCC(=O)CCSC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-3-12(15)8-9-17-13(16)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyGIGYJONLGCMSBY-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.63
Rot. Bonds5

About S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate

S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate (PubChem CID 159727140) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameS-(3-oxopentyl) N-(4-methylphenyl)carbamothioate
PubChem CID159727140
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-(3-oxopentyl) N-(4-methylphenyl)carbamothioate
SMILESCCC(=O)CCSC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H17NO2S/c1-3-12(15)8-9-17-13(16)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyGIGYJONLGCMSBY-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate?
The IUPAC name of S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate (CID 159727140) is S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate?
The canonical SMILES for S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate is CCC(=O)CCSC(=O)Nc1ccc(C)cc1.
What is the InChIKey of S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate?
The InChIKey is GIGYJONLGCMSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-12(15)8-9-17-13(16)14-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate?
S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate has a molecular weight of 251.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopentyl) N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 159727140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).