2-(ethylsulfanylmethyl)hexanoic acid

C9H18O2S — CID 23377235

IUPAC2-(ethylsulfanylmethyl)hexanoic acid
SMILESCCCCC(CSCC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-3-5-6-8(9(10)11)7-12-4-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeySHVYAUGKVLXNNA-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.63
Rot. Bonds7

About 2-(ethylsulfanylmethyl)hexanoic acid

2-(ethylsulfanylmethyl)hexanoic acid (PubChem CID 23377235) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)hexanoic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)hexanoic acid
PubChem CID23377235
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-(ethylsulfanylmethyl)hexanoic acid
SMILESCCCCC(CSCC)C(=O)O
InChIInChI=1S/C9H18O2S/c1-3-5-6-8(9(10)11)7-12-4-2/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeySHVYAUGKVLXNNA-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Acetylthiohexanoic acid
CID 4604910
(2R)-4-methyl-2-[(2R)-thiiran-2-yl]pentanoic acid
CID 145955234
Heptanoic acid, 7-isopropylthio-
CID 59089
2-(Thian-3-yl)acetic acid
CID 82415531
(2R)-4-methyl-2-[(2S)-thiiran-2-yl]pentanoic acid
CID 145959621
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
2-[(1r,3s)-3-(Methylsulfanyl)cyclobutyl]acetic acid
CID 165667568
2-Methylthiane-3-carboxylic acid
CID 165942276
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
4,6-Bis(methylthio)hexanoic acid
CID 57516541
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)hexanoic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)hexanoic acid (CID 23377235) is 2-(ethylsulfanylmethyl)hexanoic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)hexanoic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)hexanoic acid is CCCCC(CSCC)C(=O)O.
What is the InChIKey of 2-(ethylsulfanylmethyl)hexanoic acid?
The InChIKey is SHVYAUGKVLXNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-5-6-8(9(10)11)7-12-4-2/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-(ethylsulfanylmethyl)hexanoic acid?
2-(ethylsulfanylmethyl)hexanoic acid has a molecular weight of 190.31 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)hexanoic acid is sourced from PubChem (CID 23377235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).