1-phenylsulfanylethyl butanoate

C12H16O2S — CID 71348497

IUPAC1-phenylsulfanylethyl butanoate
SMILESCCCC(=O)OC(C)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-7-12(13)14-10(2)15-11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyIGGNAAWBMGZKLR-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.47
Rot. Bonds5

About 1-phenylsulfanylethyl butanoate

1-phenylsulfanylethyl butanoate (PubChem CID 71348497) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-phenylsulfanylethyl butanoate.

Molecular Properties

Compound Name1-phenylsulfanylethyl butanoate
PubChem CID71348497
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name1-phenylsulfanylethyl butanoate
SMILESCCCC(=O)OC(C)Sc1ccccc1
InChIInChI=1S/C12H16O2S/c1-3-7-12(13)14-10(2)15-11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyIGGNAAWBMGZKLR-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
3-(Phenylthio)propanoic acid
CID 222492
2-(Phenylsulfanyl)propanoic acid
CID 271499
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
4-(Phenylthio)butanoic acid
CID 97324
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylethyl butanoate?
The IUPAC name of 1-phenylsulfanylethyl butanoate (CID 71348497) is 1-phenylsulfanylethyl butanoate.
What is the SMILES notation for 1-phenylsulfanylethyl butanoate?
The canonical SMILES for 1-phenylsulfanylethyl butanoate is CCCC(=O)OC(C)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanylethyl butanoate?
The InChIKey is IGGNAAWBMGZKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-7-12(13)14-10(2)15-11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3.
What are the key properties of 1-phenylsulfanylethyl butanoate?
1-phenylsulfanylethyl butanoate has a molecular weight of 224.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylethyl butanoate is sourced from PubChem (CID 71348497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).