methyl 4-(benzylsulfanylmethyl)hexanoate

C15H22O2S — CID 57000248

IUPACmethyl 4-(benzylsulfanylmethyl)hexanoate
SMILESCCC(CCC(=O)OC)CSCc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-13(9-10-15(16)17-2)11-18-12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyCCUSOUBAUKWZQC-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.90
Rot. Bonds8

About methyl 4-(benzylsulfanylmethyl)hexanoate

methyl 4-(benzylsulfanylmethyl)hexanoate (PubChem CID 57000248) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is methyl 4-(benzylsulfanylmethyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-(benzylsulfanylmethyl)hexanoate
PubChem CID57000248
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-(benzylsulfanylmethyl)hexanoate
SMILESCCC(CCC(=O)OC)CSCc1ccccc1
InChIInChI=1S/C15H22O2S/c1-3-13(9-10-15(16)17-2)11-18-12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyCCUSOUBAUKWZQC-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(benzylsulfanylmethyl)hexanoate 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

methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
CID 71813058
methyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 102060390
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
methyl 4-[(2-fluorophenyl)methyl]hexanoate
CID 174497921
[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]azanium
CID 162451826
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylsulfanylmethyl)hexanoate?
The IUPAC name of methyl 4-(benzylsulfanylmethyl)hexanoate (CID 57000248) is methyl 4-(benzylsulfanylmethyl)hexanoate.
What is the SMILES notation for methyl 4-(benzylsulfanylmethyl)hexanoate?
The canonical SMILES for methyl 4-(benzylsulfanylmethyl)hexanoate is CCC(CCC(=O)OC)CSCc1ccccc1.
What is the InChIKey of methyl 4-(benzylsulfanylmethyl)hexanoate?
The InChIKey is CCUSOUBAUKWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2S/c1-3-13(9-10-15(16)17-2)11-18-12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of methyl 4-(benzylsulfanylmethyl)hexanoate?
methyl 4-(benzylsulfanylmethyl)hexanoate has a molecular weight of 266.41 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylsulfanylmethyl)hexanoate is sourced from PubChem (CID 57000248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).