2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one

C11H23NOS — CID 130441179

IUPAC2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
SMILESCCC(C)C(NC(C)S)C(=O)C(C)C
InChIInChI=1S/C11H23NOS/c1-6-8(4)10(12-9(5)14)11(13)7(2)3/h7-10,12,14H,6H2,1-5H3
InChIKeyFBJIJSGEHDJFBH-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.49
Rot. Bonds6

About 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one

2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one (PubChem CID 130441179) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
PubChem CID130441179
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one
SMILESCCC(C)C(NC(C)S)C(=O)C(C)C
InChIInChI=1S/C11H23NOS/c1-6-8(4)10(12-9(5)14)11(13)7(2)3/h7-10,12,14H,6H2,1-5H3
InChIKeyFBJIJSGEHDJFBH-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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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Related Compounds

2,5-dimethyl-4-(propan-2-ylamino)-6-sulfanylhexan-3-one
CID 134511435
2-methylpropyl N-[(5S)-2,5-dimethyl-3-oxoheptan-4-yl]carbamate
CID 58715292
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
N-(1-sulfanylethyl)propanamide
CID 22119628
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
4-[(2,3-dimethylpentylamino)methyl]-2-methylheptan-3-one
CID 170222759
(2S,3S)-2-(2-acetylhydrazinyl)-3-methylpentanoic acid
CID 151986208
N-[(3S,4S)-3,6-dimethyl-5-oxooctan-4-yl]acetamide
CID 139337569
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one?
The IUPAC name of 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one (CID 130441179) is 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one?
The canonical SMILES for 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one is CCC(C)C(NC(C)S)C(=O)C(C)C.
What is the InChIKey of 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one?
The InChIKey is FBJIJSGEHDJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-6-8(4)10(12-9(5)14)11(13)7(2)3/h7-10,12,14H,6H2,1-5H3.
What are the key properties of 2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one?
2,5-dimethyl-4-(1-sulfanylethylamino)heptan-3-one has a molecular weight of 217.38 g/mol, XLogP of 2.49, 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-(1-sulfanylethylamino)heptan-3-one is sourced from PubChem (CID 130441179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).