1-(1,4-thiazepan-4-yl)butan-1-one

C9H17NOS — CID 60774029

IUPAC1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NOS/c1-2-4-9(11)10-5-3-7-12-8-6-10/h2-8H2,1H3
InChIKeyRMZRRVGYGHVRQY-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.75
Rot. Bonds2

About 1-(1,4-thiazepan-4-yl)butan-1-one

1-(1,4-thiazepan-4-yl)butan-1-one (PubChem CID 60774029) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 1-(1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,4-thiazepan-4-yl)butan-1-one
PubChem CID60774029
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCCCC(=O)N1CCCSCC1
InChIInChI=1S/C9H17NOS/c1-2-4-9(11)10-5-3-7-12-8-6-10/h2-8H2,1H3
InChIKeyRMZRRVGYGHVRQY-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,5-dithiazepan-5-yl)butan-1-one
CID 131201188
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-thiomorpholin-4-ylhexadecan-1-one
CID 54266223
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
CID 60776058
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
6-amino-1-(1,4-thiazepan-4-yl)hexan-1-one
CID 61419264
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-amino-2-methyl-1-(1,4-thiazepan-4-yl)butan-1-one
CID 79804944
4-(propan-2-ylamino)-1-thiomorpholin-4-ylbutan-1-one
CID 60851819
2-(2-methoxyethylamino)-1-(1,4-thiazepan-4-yl)ethanone
CID 79282673
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of 1-(1,4-thiazepan-4-yl)butan-1-one (CID 60774029) is 1-(1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for 1-(1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for 1-(1,4-thiazepan-4-yl)butan-1-one is CCCC(=O)N1CCCSCC1.
What is the InChIKey of 1-(1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is RMZRRVGYGHVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-4-9(11)10-5-3-7-12-8-6-10/h2-8H2,1H3.
What are the key properties of 1-(1,4-thiazepan-4-yl)butan-1-one?
1-(1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 187.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 60774029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).