CID 59411887

C7H11O3S — CID 59411887

IUPAC—
SMILESCC(=O)[CH]CSCCC(=O)O
InChIInChI=1S/C7H11O3S/c1-6(8)2-4-11-5-3-7(9)10/h2H,3-5H2,1H3,(H,9,10)
InChIKeyNHACGQAQUBNFIL-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.99
Rot. Bonds6

About CID 59411887

CID 59411887 (PubChem CID 59411887) has the molecular formula C7H11O3S and a molecular weight of 175.23 g/mol.

Molecular Properties

Compound NameCID 59411887
PubChem CID59411887
Molecular FormulaC7H11O3S
Molecular Weight175.23 g/mol
Exact Mass175.04
IUPAC Name—
SMILESCC(=O)[CH]CSCCC(=O)O
InChIInChI=1S/C7H11O3S/c1-6(8)2-4-11-5-3-7(9)10/h2H,3-5H2,1H3,(H,9,10)
InChIKeyNHACGQAQUBNFIL-UHFFFAOYSA-N
XLogP0.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 12024482
3-(3-methylbut-3-enylsulfanyl)propanoic acid
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sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
CID 84657469
(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
CID 158999056
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194

Frequently Asked Questions

What is the IUPAC name of CID 59411887?
The IUPAC name of CID 59411887 (CID 59411887) is not available.
What is the SMILES notation for CID 59411887?
The canonical SMILES for CID 59411887 is CC(=O)[CH]CSCCC(=O)O.
What is the InChIKey of CID 59411887?
The InChIKey is NHACGQAQUBNFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O3S/c1-6(8)2-4-11-5-3-7(9)10/h2H,3-5H2,1H3,(H,9,10).
What are the key properties of CID 59411887?
CID 59411887 has a molecular weight of 175.23 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59411887 is sourced from PubChem (CID 59411887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).