4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one

C9H15NOS — CID 89397598

IUPAC4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
SMILESCCC(C)N1CCSC=CC1=O
InChIInChI=1S/C9H15NOS/c1-3-8(2)10-5-7-12-6-4-9(10)11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyOQJGUCPKIHHPQO-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.87
Rot. Bonds2

About 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one

4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one (PubChem CID 89397598) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one.

Molecular Properties

Compound Name4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
PubChem CID89397598
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
SMILESCCC(C)N1CCSC=CC1=O
InChIInChI=1S/C9H15NOS/c1-3-8(2)10-5-7-12-6-4-9(10)11/h4,6,8H,3,5,7H2,1-2H3
InChIKeyOQJGUCPKIHHPQO-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The IUPAC name of 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one (CID 89397598) is 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one.
What is the SMILES notation for 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The canonical SMILES for 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one is CCC(C)N1CCSC=CC1=O.
What is the InChIKey of 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The InChIKey is OQJGUCPKIHHPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-3-8(2)10-5-7-12-6-4-9(10)11/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one has a molecular weight of 185.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one is sourced from PubChem (CID 89397598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).