(2S)-2-(sulfanylmethylamino)pentan-3-one

C6H13NOS — CID 118548242

IUPAC(2S)-2-(sulfanylmethylamino)pentan-3-one
SMILESCCC(=O)[C@H](C)NCS
InChIInChI=1S/C6H13NOS/c1-3-6(8)5(2)7-4-9/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeySEGGURPNXIAAGD-YFKPBYRVSA-N
MW147.24 g/mol
LogP0.83
Rot. Bonds4

About (2S)-2-(sulfanylmethylamino)pentan-3-one

(2S)-2-(sulfanylmethylamino)pentan-3-one (PubChem CID 118548242) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is (2S)-2-(sulfanylmethylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(sulfanylmethylamino)pentan-3-one
PubChem CID118548242
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name(2S)-2-(sulfanylmethylamino)pentan-3-one
SMILESCCC(=O)[C@H](C)NCS
InChIInChI=1S/C6H13NOS/c1-3-6(8)5(2)7-4-9/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1
InChIKeySEGGURPNXIAAGD-YFKPBYRVSA-N
XLogP0.83
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(sulfanylmethylamino)pentan-3-one?
The IUPAC name of (2S)-2-(sulfanylmethylamino)pentan-3-one (CID 118548242) is (2S)-2-(sulfanylmethylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(sulfanylmethylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(sulfanylmethylamino)pentan-3-one is CCC(=O)[C@H](C)NCS.
What is the InChIKey of (2S)-2-(sulfanylmethylamino)pentan-3-one?
The InChIKey is SEGGURPNXIAAGD-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-6(8)5(2)7-4-9/h5,7,9H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2-(sulfanylmethylamino)pentan-3-one?
(2S)-2-(sulfanylmethylamino)pentan-3-one has a molecular weight of 147.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(sulfanylmethylamino)pentan-3-one is sourced from PubChem (CID 118548242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).