4-(propan-2-ylamino)-5-sulfanylhexan-3-one

C9H19NOS — CID 142349976

IUPAC4-(propan-2-ylamino)-5-sulfanylhexan-3-one
SMILESCCC(=O)C(NC(C)C)C(C)S
InChIInChI=1S/C9H19NOS/c1-5-8(11)9(7(4)12)10-6(2)3/h6-7,9-10,12H,5H2,1-4H3
InChIKeyZYIXOFUYUACKQV-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.65
Rot. Bonds5

About 4-(propan-2-ylamino)-5-sulfanylhexan-3-one

4-(propan-2-ylamino)-5-sulfanylhexan-3-one (PubChem CID 142349976) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-5-sulfanylhexan-3-one.

Molecular Properties

Compound Name4-(propan-2-ylamino)-5-sulfanylhexan-3-one
PubChem CID142349976
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name4-(propan-2-ylamino)-5-sulfanylhexan-3-one
SMILESCCC(=O)C(NC(C)C)C(C)S
InChIInChI=1S/C9H19NOS/c1-5-8(11)9(7(4)12)10-6(2)3/h6-7,9-10,12H,5H2,1-4H3
InChIKeyZYIXOFUYUACKQV-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
CID 157133698
(5R)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
CID 157133697
(2R)-2-(propan-2-ylamino)pentan-3-one
CID 89390252
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
3-ethyl-2-(propan-2-ylamino)pentanoic acid
CID 61317910
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
N-[(3S)-2-methyl-4-oxohexan-3-yl]acetamide
CID 89131708
ethane;4-(ethylamino)-5-hydroxyhexan-3-one
CID 167491722
N-(2-methyl-4-oxohexan-3-yl)methanesulfonamide
CID 89004516
methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-5-sulfanylhexan-3-one?
The IUPAC name of 4-(propan-2-ylamino)-5-sulfanylhexan-3-one (CID 142349976) is 4-(propan-2-ylamino)-5-sulfanylhexan-3-one.
What is the SMILES notation for 4-(propan-2-ylamino)-5-sulfanylhexan-3-one?
The canonical SMILES for 4-(propan-2-ylamino)-5-sulfanylhexan-3-one is CCC(=O)C(NC(C)C)C(C)S.
What is the InChIKey of 4-(propan-2-ylamino)-5-sulfanylhexan-3-one?
The InChIKey is ZYIXOFUYUACKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-5-8(11)9(7(4)12)10-6(2)3/h6-7,9-10,12H,5H2,1-4H3.
What are the key properties of 4-(propan-2-ylamino)-5-sulfanylhexan-3-one?
4-(propan-2-ylamino)-5-sulfanylhexan-3-one has a molecular weight of 189.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-5-sulfanylhexan-3-one is sourced from PubChem (CID 142349976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).