(2S)-2-methyl-2-sulfanylpentanal

C6H12OS — CID 57032995

IUPAC(2S)-2-methyl-2-sulfanylpentanal
SMILESCCC[C@](C)(S)C=O
InChIInChI=1S/C6H12OS/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyRADMDTVJTYDHJQ-LURJTMIESA-N
MW132.23 g/mol
LogP1.67
Rot. Bonds3

About (2S)-2-methyl-2-sulfanylpentanal

(2S)-2-methyl-2-sulfanylpentanal (PubChem CID 57032995) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is (2S)-2-methyl-2-sulfanylpentanal.

Molecular Properties

Compound Name(2S)-2-methyl-2-sulfanylpentanal
PubChem CID57032995
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name(2S)-2-methyl-2-sulfanylpentanal
SMILESCCC[C@](C)(S)C=O
InChIInChI=1S/C6H12OS/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyRADMDTVJTYDHJQ-LURJTMIESA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-sulfanylpentanal?
The IUPAC name of (2S)-2-methyl-2-sulfanylpentanal (CID 57032995) is (2S)-2-methyl-2-sulfanylpentanal.
What is the SMILES notation for (2S)-2-methyl-2-sulfanylpentanal?
The canonical SMILES for (2S)-2-methyl-2-sulfanylpentanal is CCC[C@](C)(S)C=O.
What is the InChIKey of (2S)-2-methyl-2-sulfanylpentanal?
The InChIKey is RADMDTVJTYDHJQ-LURJTMIESA-N. The full InChI is InChI=1S/C6H12OS/c1-3-4-6(2,8)5-7/h5,8H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-2-sulfanylpentanal?
(2S)-2-methyl-2-sulfanylpentanal has a molecular weight of 132.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-sulfanylpentanal is sourced from PubChem (CID 57032995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).