5-(2-methylpropylsulfanyl)pentanoic acid

C9H18O2S — CID 28982152

IUPAC5-(2-methylpropylsulfanyl)pentanoic acid
SMILESCC(C)CSCCCCC(=O)O
InChIInChI=1S/C9H18O2S/c1-8(2)7-12-6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyZUIUEKKVSRTEIK-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.63
Rot. Bonds7

About 5-(2-methylpropylsulfanyl)pentanoic acid

5-(2-methylpropylsulfanyl)pentanoic acid (PubChem CID 28982152) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 5-(2-methylpropylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-methylpropylsulfanyl)pentanoic acid
PubChem CID28982152
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name5-(2-methylpropylsulfanyl)pentanoic acid
SMILESCC(C)CSCCCCC(=O)O
InChIInChI=1S/C9H18O2S/c1-8(2)7-12-6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyZUIUEKKVSRTEIK-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
8-propan-2-ylsulfanyloctanoic acid
CID 18796036
6-octadecylsulfanylhexanoic acid
CID 21260175
ethane-1,1-diol;hexanedioic acid
CID 160553867
hexanedioic acid;propan-2-one
CID 158520683
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
5-(methoxymethylsulfanyl)pentanoic acid
CID 117097917
2-amino-5-(2-methylpropylsulfanyl)pentanoic acid
CID 174774696
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropylsulfanyl)pentanoic acid?
The IUPAC name of 5-(2-methylpropylsulfanyl)pentanoic acid (CID 28982152) is 5-(2-methylpropylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(2-methylpropylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(2-methylpropylsulfanyl)pentanoic acid is CC(C)CSCCCCC(=O)O.
What is the InChIKey of 5-(2-methylpropylsulfanyl)pentanoic acid?
The InChIKey is ZUIUEKKVSRTEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2)7-12-6-4-3-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 5-(2-methylpropylsulfanyl)pentanoic acid?
5-(2-methylpropylsulfanyl)pentanoic 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 5-(2-methylpropylsulfanyl)pentanoic acid is sourced from PubChem (CID 28982152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).