(4S)-4-(methyldisulfanyl)pentanoic acid

C6H12O2S2 — CID 11492042

IUPAC(4S)-4-(methyldisulfanyl)pentanoic acid
SMILESCSS[C@@H](C)CCC(=O)O
InChIInChI=1S/C6H12O2S2/c1-5(10-9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyNPNVMXJRUIQMRE-YFKPBYRVSA-N
MW180.29 g/mol
LogP2.25
Rot. Bonds5

About (4S)-4-(methyldisulfanyl)pentanoic acid

(4S)-4-(methyldisulfanyl)pentanoic acid (PubChem CID 11492042) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (4S)-4-(methyldisulfanyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(methyldisulfanyl)pentanoic acid
PubChem CID11492042
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Name(4S)-4-(methyldisulfanyl)pentanoic acid
SMILESCSS[C@@H](C)CCC(=O)O
InChIInChI=1S/C6H12O2S2/c1-5(10-9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
InChIKeyNPNVMXJRUIQMRE-YFKPBYRVSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methyldisulfanyl)pentanoic acid?
The IUPAC name of (4S)-4-(methyldisulfanyl)pentanoic acid (CID 11492042) is (4S)-4-(methyldisulfanyl)pentanoic acid.
What is the SMILES notation for (4S)-4-(methyldisulfanyl)pentanoic acid?
The canonical SMILES for (4S)-4-(methyldisulfanyl)pentanoic acid is CSS[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-(methyldisulfanyl)pentanoic acid?
The InChIKey is NPNVMXJRUIQMRE-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2S2/c1-5(10-9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (4S)-4-(methyldisulfanyl)pentanoic acid?
(4S)-4-(methyldisulfanyl)pentanoic acid has a molecular weight of 180.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methyldisulfanyl)pentanoic acid is sourced from PubChem (CID 11492042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).