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

C8H13NOS — CID 58345378

IUPAC4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
SMILESCC(C)N1CCSC=CC1=O
InChIInChI=1S/C8H13NOS/c1-7(2)9-4-6-11-5-3-8(9)10/h3,5,7H,4,6H2,1-2H3
InChIKeyNZFONOZPYPORIT-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.48
Rot. Bonds1

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

4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one (PubChem CID 58345378) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one.

Molecular Properties

Compound Name4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
PubChem CID58345378
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
SMILESCC(C)N1CCSC=CC1=O
InChIInChI=1S/C8H13NOS/c1-7(2)9-4-6-11-5-3-8(9)10/h3,5,7H,4,6H2,1-2H3
InChIKeyNZFONOZPYPORIT-UHFFFAOYSA-N
XLogP1.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The IUPAC name of 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one (CID 58345378) is 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one.
What is the SMILES notation for 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The canonical SMILES for 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one is CC(C)N1CCSC=CC1=O.
What is the InChIKey of 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
The InChIKey is NZFONOZPYPORIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(2)9-4-6-11-5-3-8(9)10/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one?
4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one has a molecular weight of 171.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3-dihydro-1,4-thiazepin-5-one is sourced from PubChem (CID 58345378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).