1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone

C11H21NO3S — CID 79682454

IUPAC1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
SMILESO=C(CSCC(O)CO)N1CCCCCC1
InChIInChI=1S/C11H21NO3S/c13-7-10(14)8-16-9-11(15)12-5-3-1-2-4-6-12/h10,13-14H,1-9H2
InChIKeyDKLFPTQAILOITQ-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.48
Rot. Bonds5

About 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone

1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone (PubChem CID 79682454) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
PubChem CID79682454
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
SMILESO=C(CSCC(O)CO)N1CCCCCC1
InChIInChI=1S/C11H21NO3S/c13-7-10(14)8-16-9-11(15)12-5-3-1-2-4-6-12/h10,13-14H,1-9H2
InChIKeyDKLFPTQAILOITQ-UHFFFAOYSA-N
XLogP0.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
1-(azepan-1-yl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66114073
2,3-dihydroxypropyl azepane-1-carbodithioate
CID 134066368
2-(1-hydroxypropan-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 115659711
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
CID 114236320
2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66227467
1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
CID 65314653
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
N-(2,3-dihydroxypropyl)piperidine-1-carboxamide
CID 79155189

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone (CID 79682454) is 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone is O=C(CSCC(O)CO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The InChIKey is DKLFPTQAILOITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-7-10(14)8-16-9-11(15)12-5-3-1-2-4-6-12/h10,13-14H,1-9H2.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone has a molecular weight of 247.36 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone is sourced from PubChem (CID 79682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).