1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one

C13H25NOS — CID 107034891

IUPAC1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCCC1CCCCCN1C(=O)C(S)C(C)C
InChIInChI=1S/C13H25NOS/c1-4-11-8-6-5-7-9-14(11)13(15)12(16)10(2)3/h10-12,16H,4-9H2,1-3H3
InChIKeyYWPVDPBRXSQNSK-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.12
Rot. Bonds3

About 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one

1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one (PubChem CID 107034891) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
PubChem CID107034891
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
SMILESCCC1CCCCCN1C(=O)C(S)C(C)C
InChIInChI=1S/C13H25NOS/c1-4-11-8-6-5-7-9-14(11)13(15)12(16)10(2)3/h10-12,16H,4-9H2,1-3H3
InChIKeyYWPVDPBRXSQNSK-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382
(2R)-2-amino-1-(2-ethylazepan-1-yl)-3-methylbutan-1-one
CID 104689769
2-amino-1-(2-ethylazepan-1-yl)butan-1-one
CID 115734570
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
(2S)-2-amino-1-(2-ethylazepan-1-yl)-4-methylpentan-1-one
CID 103832803
1-(2-ethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119793413
2-(2-ethylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 104691118
3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
1-(3-methyl-2-sulfanylbutanoyl)piperidine-2-carboxamide
CID 107026089

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The IUPAC name of 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one (CID 107034891) is 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The canonical SMILES for 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one is CCC1CCCCCN1C(=O)C(S)C(C)C.
What is the InChIKey of 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one?
The InChIKey is YWPVDPBRXSQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-4-11-8-6-5-7-9-14(11)13(15)12(16)10(2)3/h10-12,16H,4-9H2,1-3H3.
What are the key properties of 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one?
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one has a molecular weight of 243.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one is sourced from PubChem (CID 107034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).