2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

C15H21NO2S — CID 139595785

IUPAC2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCSC1)CC2=O
InChIInChI=1S/C15H21NO2S/c1-2-4-14-16-15-12(17)7-11(8-13(15)18-14)10-5-3-6-19-9-10/h10-11H,2-9H2,1H3
InChIKeyKNQGJXMVSRCBKV-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.52
Rot. Bonds3

About 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one

2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 139595785) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID139595785
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCSC1)CC2=O
InChIInChI=1S/C15H21NO2S/c1-2-4-14-16-15-12(17)7-11(8-13(15)18-14)10-5-3-6-19-9-10/h10-11H,2-9H2,1H3
InChIKeyKNQGJXMVSRCBKV-UHFFFAOYSA-N
XLogP3.52
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 139595785) is 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCCc1nc2c(o1)CC(C1CCCSC1)CC2=O.
What is the InChIKey of 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is KNQGJXMVSRCBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-4-14-16-15-12(17)7-11(8-13(15)18-14)10-5-3-6-19-9-10/h10-11H,2-9H2,1H3.
What are the key properties of 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one?
2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 279.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-6-(thian-3-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 139595785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).