2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid

C8H16O3S — CID 18965561

IUPAC2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)SCC(O)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-6(4-2)12-5-7(9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKAHKOXGSEMMTCF-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.35
Rot. Bonds6

About 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid

2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid (PubChem CID 18965561) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid
PubChem CID18965561
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid
SMILESCCC(CC)SCC(O)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-6(4-2)12-5-7(9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyKAHKOXGSEMMTCF-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
(2R)-3-[(2R)-2-carboxy-2-hydroxyethyl]sulfanyl-2-hydroxypropanoic acid
CID 90958132
(2R)-2-hydroxyhexanoic acid
CID 6995511
ethyl carbamate;2-hydroxybutanoic acid
CID 118110329
ethane;2-hydroxyhexanoic acid
CID 20976061
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
2-hydroxyheptanoic acid
CID 2750949
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
CID 159105780
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxydecanoic acid
CID 161255514
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid?
The IUPAC name of 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid (CID 18965561) is 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid is CCC(CC)SCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid?
The InChIKey is KAHKOXGSEMMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-6(4-2)12-5-7(9)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid?
2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-pentan-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 18965561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).