butyl 3-phenyl-2-sulfanylpropanoate

C13H18O2S — CID 107018160

IUPACbutyl 3-phenyl-2-sulfanylpropanoate
SMILESCCCCOC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-9-15-13(14)12(16)10-11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3
InChIKeyIDBTUABFSREVCD-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.87
Rot. Bonds6

About butyl 3-phenyl-2-sulfanylpropanoate

butyl 3-phenyl-2-sulfanylpropanoate (PubChem CID 107018160) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is butyl 3-phenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-phenyl-2-sulfanylpropanoate
PubChem CID107018160
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namebutyl 3-phenyl-2-sulfanylpropanoate
SMILESCCCCOC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C13H18O2S/c1-2-3-9-15-13(14)12(16)10-11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3
InChIKeyIDBTUABFSREVCD-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-phenyl-2-sulfanylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl 3-amino-4-phenylbutanoate
CID 147090513
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
(3-methoxy-3-methylbutyl) 3-phenyl-2-sulfanylpropanoate
CID 107019176
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
butyl 2-amino-3-hydroxy-5-phenylpentanoate
CID 152627714
dihexyl 2-benzylbutanedioate
CID 71443446
(2S)-2-[bis(butoxycarbonyl)amino]-3-phenylpropanoic acid
CID 91610686
octadecyl (2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 141438533

Frequently Asked Questions

What is the IUPAC name of butyl 3-phenyl-2-sulfanylpropanoate?
The IUPAC name of butyl 3-phenyl-2-sulfanylpropanoate (CID 107018160) is butyl 3-phenyl-2-sulfanylpropanoate.
What is the SMILES notation for butyl 3-phenyl-2-sulfanylpropanoate?
The canonical SMILES for butyl 3-phenyl-2-sulfanylpropanoate is CCCCOC(=O)C(S)Cc1ccccc1.
What is the InChIKey of butyl 3-phenyl-2-sulfanylpropanoate?
The InChIKey is IDBTUABFSREVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-2-3-9-15-13(14)12(16)10-11-7-5-4-6-8-11/h4-8,12,16H,2-3,9-10H2,1H3.
What are the key properties of butyl 3-phenyl-2-sulfanylpropanoate?
butyl 3-phenyl-2-sulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenyl-2-sulfanylpropanoate is sourced from PubChem (CID 107018160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).