2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid

C8H16O3S — CID 105354037

IUPAC2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
SMILESCC(O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C8H16O3S/c1-5(2)7(8(10)11)12-4-6(3)9/h5-7,9H,4H2,1-3H3,(H,10,11)
InChIKeyUWHAOWXJHDIXAE-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.21
Rot. Bonds5

About 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid

2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid (PubChem CID 105354037) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
PubChem CID105354037
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
SMILESCC(O)CSC(C(=O)O)C(C)C
InChIInChI=1S/C8H16O3S/c1-5(2)7(8(10)11)12-4-6(3)9/h5-7,9H,4H2,1-3H3,(H,10,11)
InChIKeyUWHAOWXJHDIXAE-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
2-(2-amino-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 66230141
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
2-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354164
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-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354127
3-methyl-2-[2-oxo-2-(propylamino)ethyl]sulfanylbutanoic acid
CID 105353778
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid (CID 105354037) is 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid is CC(O)CSC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
The InChIKey is UWHAOWXJHDIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-5(2)7(8(10)11)12-4-6(3)9/h5-7,9H,4H2,1-3H3,(H,10,11).
What are the key properties of 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid?
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 105354037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).