2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one

C11H23NOS — CID 134511435

IUPAC2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3
InChIKeyJVGDVTUDJOLZFQ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.14
Rot. Bonds6

About 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one

2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one (PubChem CID 134511435) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
PubChem CID134511435
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)CS
InChIInChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3
InChIKeyJVGDVTUDJOLZFQ-UHFFFAOYSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.14
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

2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
CID 130441179
2,6-dimethyl-4-(1-sulfanylpropan-2-yl)heptan-3-one
CID 162170254
2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one
CID 134511443
(3S,4R)-3-(ethylamino)-4-methyl-5-sulfanylpentan-2-one
CID 90335980
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
4-(propan-2-ylamino)-5-sulfanylhexan-3-one
CID 142349976
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
CID 88817715
4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
CID 160866076
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
CID 18739782
(2S)-N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]-2-(propan-2-ylamino)propanamide
CID 164715904
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The IUPAC name of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one (CID 134511435) is 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The canonical SMILES for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one is CC(C)NC(C(=O)C(C)C)C(C)CS.
What is the InChIKey of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
The InChIKey is JVGDVTUDJOLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-7(2)11(13)10(9(5)6-14)12-8(3)4/h7-10,12,14H,6H2,1-5H3.
What are the key properties of 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one?
2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one has a molecular weight of 217.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one is sourced from PubChem (CID 134511435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).