(2S,5S)-5-methyl-2-sulfanylheptan-4-one

C8H16OS — CID 129391433

IUPAC(2S,5S)-5-methyl-2-sulfanylheptan-4-one
SMILESCC[C@H](C)C(=O)C[C@H](C)S
InChIInChI=1S/C8H16OS/c1-4-6(2)8(9)5-7(3)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyDCYFNDIOPUNALH-BQBZGAKWSA-N
MW160.28 g/mol
LogP2.31
Rot. Bonds4

About (2S,5S)-5-methyl-2-sulfanylheptan-4-one

(2S,5S)-5-methyl-2-sulfanylheptan-4-one (PubChem CID 129391433) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is (2S,5S)-5-methyl-2-sulfanylheptan-4-one.

Molecular Properties

Compound Name(2S,5S)-5-methyl-2-sulfanylheptan-4-one
PubChem CID129391433
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name(2S,5S)-5-methyl-2-sulfanylheptan-4-one
SMILESCC[C@H](C)C(=O)C[C@H](C)S
InChIInChI=1S/C8H16OS/c1-4-6(2)8(9)5-7(3)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyDCYFNDIOPUNALH-BQBZGAKWSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-2-sulfanylheptan-4-one?
The IUPAC name of (2S,5S)-5-methyl-2-sulfanylheptan-4-one (CID 129391433) is (2S,5S)-5-methyl-2-sulfanylheptan-4-one.
What is the SMILES notation for (2S,5S)-5-methyl-2-sulfanylheptan-4-one?
The canonical SMILES for (2S,5S)-5-methyl-2-sulfanylheptan-4-one is CC[C@H](C)C(=O)C[C@H](C)S.
What is the InChIKey of (2S,5S)-5-methyl-2-sulfanylheptan-4-one?
The InChIKey is DCYFNDIOPUNALH-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-6(2)8(9)5-7(3)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-2-sulfanylheptan-4-one?
(2S,5S)-5-methyl-2-sulfanylheptan-4-one has a molecular weight of 160.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-2-sulfanylheptan-4-one is sourced from PubChem (CID 129391433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).