(3-benzylsulfanyl-4-hydroxybutyl) acetate

C13H18O3S — CID 134988307

IUPAC(3-benzylsulfanyl-4-hydroxybutyl) acetate
SMILESCC(=O)OCCC(CO)SCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(15)16-8-7-13(9-14)17-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyHHHDEAUHWBDPBB-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.23
Rot. Bonds7

About (3-benzylsulfanyl-4-hydroxybutyl) acetate

(3-benzylsulfanyl-4-hydroxybutyl) acetate (PubChem CID 134988307) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3-benzylsulfanyl-4-hydroxybutyl) acetate.

Molecular Properties

Compound Name(3-benzylsulfanyl-4-hydroxybutyl) acetate
PubChem CID134988307
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(3-benzylsulfanyl-4-hydroxybutyl) acetate
SMILESCC(=O)OCCC(CO)SCc1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(15)16-8-7-13(9-14)17-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyHHHDEAUHWBDPBB-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl acetate
CID 7654
acetic acid;2-phenylethyl acetate
CID 174791962
[(3R)-3-phenylbutyl] acetate
CID 12598598
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
(2S)-2-benzylsulfanylpentan-1-amine
CID 100977725
benzyl acetate
CID 8785
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
benzyl acetate;butyl acetate
CID 158391193
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
[(3R)-3-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropyl] acetate
CID 138965852

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-4-hydroxybutyl) acetate?
The IUPAC name of (3-benzylsulfanyl-4-hydroxybutyl) acetate (CID 134988307) is (3-benzylsulfanyl-4-hydroxybutyl) acetate.
What is the SMILES notation for (3-benzylsulfanyl-4-hydroxybutyl) acetate?
The canonical SMILES for (3-benzylsulfanyl-4-hydroxybutyl) acetate is CC(=O)OCCC(CO)SCc1ccccc1.
What is the InChIKey of (3-benzylsulfanyl-4-hydroxybutyl) acetate?
The InChIKey is HHHDEAUHWBDPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(15)16-8-7-13(9-14)17-10-12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3.
What are the key properties of (3-benzylsulfanyl-4-hydroxybutyl) acetate?
(3-benzylsulfanyl-4-hydroxybutyl) acetate has a molecular weight of 254.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-4-hydroxybutyl) acetate is sourced from PubChem (CID 134988307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).