4-(3-methylbutylsulfanyl)pentanoic acid

C10H20O2S — CID 107746382

IUPAC4-(3-methylbutylsulfanyl)pentanoic acid
SMILESCC(C)CCSC(C)CCC(=O)O
InChIInChI=1S/C10H20O2S/c1-8(2)6-7-13-9(3)4-5-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyWQTPDSROQSRTHG-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.02
Rot. Bonds7

About 4-(3-methylbutylsulfanyl)pentanoic acid

4-(3-methylbutylsulfanyl)pentanoic acid (PubChem CID 107746382) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)pentanoic acid
PubChem CID107746382
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name4-(3-methylbutylsulfanyl)pentanoic acid
SMILESCC(C)CCSC(C)CCC(=O)O
InChIInChI=1S/C10H20O2S/c1-8(2)6-7-13-9(3)4-5-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyWQTPDSROQSRTHG-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-methylsulfanylpentanoic acid
CID 94375114
magnesium;hydride;4-methylpentanoic acid
CID 174689724
3-butan-2-ylsulfanylpropanoic acid
CID 560596
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
4-methylpentanoic acid;octanoic acid
CID 88696485
acetylene;butanoic acid;methanamine;4-methylpentanoic acid
CID 170707206
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
butanoic acid;2-methylpentane
CID 87252946
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)pentanoic acid?
The IUPAC name of 4-(3-methylbutylsulfanyl)pentanoic acid (CID 107746382) is 4-(3-methylbutylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)pentanoic acid?
The canonical SMILES for 4-(3-methylbutylsulfanyl)pentanoic acid is CC(C)CCSC(C)CCC(=O)O.
What is the InChIKey of 4-(3-methylbutylsulfanyl)pentanoic acid?
The InChIKey is WQTPDSROQSRTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-8(2)6-7-13-9(3)4-5-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-(3-methylbutylsulfanyl)pentanoic acid?
4-(3-methylbutylsulfanyl)pentanoic acid has a molecular weight of 204.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)pentanoic acid is sourced from PubChem (CID 107746382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).