3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one

C12H21NO2S — CID 138014011

IUPAC3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CCN(C(=O)CC(O)C2CC2)CCS1
InChIInChI=1S/C12H21NO2S/c1-9-4-5-13(6-7-16-9)12(15)8-11(14)10-2-3-10/h9-11,14H,2-8H2,1H3
InChIKeyLYJNXUAKQWQXTP-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.50
Rot. Bonds3

About 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one

3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 138014011) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID138014011
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CCN(C(=O)CC(O)C2CC2)CCS1
InChIInChI=1S/C12H21NO2S/c1-9-4-5-13(6-7-16-9)12(15)8-11(14)10-2-3-10/h9-11,14H,2-8H2,1H3
InChIKeyLYJNXUAKQWQXTP-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
CID 130645008
3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
CID 115739172
3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
CID 122018365
1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one
CID 138014042
3-cyclopropyl-3-hydroxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 156723433
(2-hydroxy-2-bicyclo[2.2.1]heptanyl)-(7-methyl-1,4-thiazepan-4-yl)methanone
CID 138014027
3-(dimethylamino)-1-[4-(1-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 112537564
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
3-hydroxy-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 54408346
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(methylamino)ethanone
CID 103810252
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990
(3S,4R)-3-hydroxy-6-(4-hydroxypiperidin-1-yl)-4-methyl-6-oxohexanamide
CID 90230566

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one (CID 138014011) is 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one is CC1CCN(C(=O)CC(O)C2CC2)CCS1.
What is the InChIKey of 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is LYJNXUAKQWQXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9-4-5-13(6-7-16-9)12(15)8-11(14)10-2-3-10/h9-11,14H,2-8H2,1H3.
What are the key properties of 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 243.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 138014011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).