3-methyl-2-propylsulfanylbutanoic acid

C8H16O2S — CID 43188406

IUPAC3-methyl-2-propylsulfanylbutanoic acid
SMILESCCCSC(C(=O)O)C(C)C
InChIInChI=1S/C8H16O2S/c1-4-5-11-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeySCCSZSXGXQXVBP-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-2-propylsulfanylbutanoic acid

3-methyl-2-propylsulfanylbutanoic acid (PubChem CID 43188406) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-methyl-2-propylsulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-propylsulfanylbutanoic acid
PubChem CID43188406
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-methyl-2-propylsulfanylbutanoic acid
SMILESCCCSC(C(=O)O)C(C)C
InChIInChI=1S/C8H16O2S/c1-4-5-11-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKeySCCSZSXGXQXVBP-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
CID 105353661
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
4-amino-2-propylsulfanylbutanoic acid
CID 64695267
2-(2-amino-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 66230141
3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 105353502
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propylsulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-propylsulfanylbutanoic acid (CID 43188406) is 3-methyl-2-propylsulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-propylsulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-propylsulfanylbutanoic acid is CCCSC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-propylsulfanylbutanoic acid?
The InChIKey is SCCSZSXGXQXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-5-11-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-methyl-2-propylsulfanylbutanoic acid?
3-methyl-2-propylsulfanylbutanoic acid has a molecular weight of 176.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propylsulfanylbutanoic acid is sourced from PubChem (CID 43188406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).