methyl 2-phenylsulfanylhexanoate

C13H18O2S — CID 12957041

IUPACmethyl 2-phenylsulfanylhexanoate
SMILESCCCCC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H18O2S/c1-3-4-10-12(13(14)15-2)16-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyLFIXEAQWWPXUJP-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-phenylsulfanylhexanoate

methyl 2-phenylsulfanylhexanoate (PubChem CID 12957041) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 2-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-phenylsulfanylhexanoate
PubChem CID12957041
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-phenylsulfanylhexanoate
SMILESCCCCC(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C13H18O2S/c1-3-4-10-12(13(14)15-2)16-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyLFIXEAQWWPXUJP-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylsulfanylheptanoic acid
CID 57359587
methyl 2-(3,4-difluorophenyl)sulfanylhexanoate
CID 112692873
2-phenylsulfanyltetradecanoic acid
CID 15555175
methyl 2-pyrimidin-2-ylsulfanylhexanoate
CID 115608236
methyl 2-(4-aminophenyl)sulfanylpentanoate
CID 90180068
methyl (2R,3S)-2-[hydroxy(phenyl)methyl]-3-phenylsulfanylheptanoate
CID 100933056
methyl 2-quinazolin-4-ylsulfanylhexanoate
CID 115608238
methyl 2-methylsulfanylhexanoate
CID 115659192
methyl 2-(2-amino-5-bromophenyl)sulfanylhexanoate
CID 113373530
methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
CID 113373527
methyl (Z)-2-phenylsulfanylnon-3-enoate
CID 10934775
3-phenylsulfanylhexan-2-one
CID 11117277

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylsulfanylhexanoate?
The IUPAC name of methyl 2-phenylsulfanylhexanoate (CID 12957041) is methyl 2-phenylsulfanylhexanoate.
What is the SMILES notation for methyl 2-phenylsulfanylhexanoate?
The canonical SMILES for methyl 2-phenylsulfanylhexanoate is CCCCC(Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-phenylsulfanylhexanoate?
The InChIKey is LFIXEAQWWPXUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-10-12(13(14)15-2)16-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of methyl 2-phenylsulfanylhexanoate?
methyl 2-phenylsulfanylhexanoate has a molecular weight of 238.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylsulfanylhexanoate is sourced from PubChem (CID 12957041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).