benzenesulfinylmethyl propanoate

C10H12O3S — CID 174216133

IUPACbenzenesulfinylmethyl propanoate
SMILESCCC(=O)OCS(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-10(11)13-8-14(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyYGHFKEZJMOFARE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.70
Rot. Bonds4

About benzenesulfinylmethyl propanoate

benzenesulfinylmethyl propanoate (PubChem CID 174216133) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is benzenesulfinylmethyl propanoate.

Molecular Properties

Compound Namebenzenesulfinylmethyl propanoate
PubChem CID174216133
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Namebenzenesulfinylmethyl propanoate
SMILESCCC(=O)OCS(=O)c1ccccc1
InChIInChI=1S/C10H12O3S/c1-2-10(11)13-8-14(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyYGHFKEZJMOFARE-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzenesulfinylmethyl propanoate 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

benzyl propanoate;hydrochloride
CID 140986165
ethylsulfinylbenzene;palladium
CID 174712422
2-(benzenesulfinyl)acetate
CID 23432658
phenyl propanoate
CID 161258381
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
CID 161494205
CID 161494205
acetamide;phenyl propanoate
CID 175120271
2-(benzenesulfinyl)-N,N-dimethylacetamide
CID 25183887
2-(benzenesulfinyl)-1-cyclopropylethanone
CID 64637996
4-aminooxy-5-(benzenesulfinyl)pentan-2-one
CID 23531598
ethyl 2-(thionin-2-yl)acetate
CID 174897632
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895

Frequently Asked Questions

What is the IUPAC name of benzenesulfinylmethyl propanoate?
The IUPAC name of benzenesulfinylmethyl propanoate (CID 174216133) is benzenesulfinylmethyl propanoate.
What is the SMILES notation for benzenesulfinylmethyl propanoate?
The canonical SMILES for benzenesulfinylmethyl propanoate is CCC(=O)OCS(=O)c1ccccc1.
What is the InChIKey of benzenesulfinylmethyl propanoate?
The InChIKey is YGHFKEZJMOFARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-10(11)13-8-14(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of benzenesulfinylmethyl propanoate?
benzenesulfinylmethyl propanoate has a molecular weight of 212.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfinylmethyl propanoate is sourced from PubChem (CID 174216133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).