3-methylsulfanyl-2-(thian-4-yl)propanoic acid

C9H16O2S2 — CID 117239862

IUPAC3-methylsulfanyl-2-(thian-4-yl)propanoic acid
SMILESCSCC(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O2S2/c1-12-6-8(9(10)11)7-2-4-13-5-3-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyGHAOWYAPSFRSPY-UHFFFAOYSA-N
MW220.36 g/mol
LogP2.19
Rot. Bonds4

About 3-methylsulfanyl-2-(thian-4-yl)propanoic acid

3-methylsulfanyl-2-(thian-4-yl)propanoic acid (PubChem CID 117239862) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-methylsulfanyl-2-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-(thian-4-yl)propanoic acid
PubChem CID117239862
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-methylsulfanyl-2-(thian-4-yl)propanoic acid
SMILESCSCC(C(=O)O)C1CCSCC1
InChIInChI=1S/C9H16O2S2/c1-12-6-8(9(10)11)7-2-4-13-5-3-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyGHAOWYAPSFRSPY-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-2-(thiolan-3-yl)propanoic acid
CID 117238110
3-cyclopropyl-3-(thian-4-yl)propanoic acid
CID 112709362
2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212
methyl 3-(methylamino)-2-(thian-4-yl)propanoate
CID 117239539
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
thiane-4-carbaldehyde;2-(thian-4-yl)propanoic acid
CID 162007951
3-cyclobutyl-2-cyclopropylpropanoic acid
CID 115013430
2-cyclopropyl-4-sulfanylbutanoic acid
CID 141438520
methyl 3-methylsulfonyl-2-(thian-4-yl)propanoate
CID 117239646
2,15-dicyclopropyl-16-methoxy-16-oxohexadecanoic acid
CID 66795678
2-cyclobutylhexanoic acid
CID 102568246

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-(thian-4-yl)propanoic acid?
The IUPAC name of 3-methylsulfanyl-2-(thian-4-yl)propanoic acid (CID 117239862) is 3-methylsulfanyl-2-(thian-4-yl)propanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-(thian-4-yl)propanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-(thian-4-yl)propanoic acid is CSCC(C(=O)O)C1CCSCC1.
What is the InChIKey of 3-methylsulfanyl-2-(thian-4-yl)propanoic acid?
The InChIKey is GHAOWYAPSFRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-12-6-8(9(10)11)7-2-4-13-5-3-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-methylsulfanyl-2-(thian-4-yl)propanoic acid?
3-methylsulfanyl-2-(thian-4-yl)propanoic acid has a molecular weight of 220.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-(thian-4-yl)propanoic acid is sourced from PubChem (CID 117239862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).