azepan-1-yl(thian-4-yl)methanone

C12H21NOS — CID 110856329

IUPACazepan-1-yl(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CCCCCC1
InChIInChI=1S/C12H21NOS/c14-12(11-5-9-15-10-6-11)13-7-3-1-2-4-8-13/h11H,1-10H2
InChIKeyXTWAGVRNGHDBMI-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.53
Rot. Bonds1

About azepan-1-yl(thian-4-yl)methanone

azepan-1-yl(thian-4-yl)methanone (PubChem CID 110856329) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is azepan-1-yl(thian-4-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl(thian-4-yl)methanone
PubChem CID110856329
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Nameazepan-1-yl(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CCCCCC1
InChIInChI=1S/C12H21NOS/c14-12(11-5-9-15-10-6-11)13-7-3-1-2-4-8-13/h11H,1-10H2
InChIKeyXTWAGVRNGHDBMI-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cycloheptyl(thiomorpholin-4-yl)methanone
CID 71934333
cyclopropyl(1,4-thiazepan-4-yl)methanone
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cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cyclopentyl-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
CID 95051296
piperidin-1-yl(thian-2-yl)methanone
CID 80596392
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
CID 96526393
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
but-2-yne;cyclopropyl(pyrrolidin-1-yl)methanone
CID 170583194

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl(thian-4-yl)methanone?
The IUPAC name of azepan-1-yl(thian-4-yl)methanone (CID 110856329) is azepan-1-yl(thian-4-yl)methanone.
What is the SMILES notation for azepan-1-yl(thian-4-yl)methanone?
The canonical SMILES for azepan-1-yl(thian-4-yl)methanone is O=C(C1CCSCC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl(thian-4-yl)methanone?
The InChIKey is XTWAGVRNGHDBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c14-12(11-5-9-15-10-6-11)13-7-3-1-2-4-8-13/h11H,1-10H2.
What are the key properties of azepan-1-yl(thian-4-yl)methanone?
azepan-1-yl(thian-4-yl)methanone has a molecular weight of 227.37 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl(thian-4-yl)methanone is sourced from PubChem (CID 110856329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).