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

C15H21NO3S — CID 139595575

IUPAC6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCS(=O)C1)CC2=O
InChIInChI=1S/C15H21NO3S/c1-2-4-14-16-15-12(17)7-11(8-13(15)19-14)10-5-3-6-20(18)9-10/h10-11H,2-9H2,1H3
InChIKeyJITWEXSKOFSQCI-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.53
Rot. Bonds3

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

6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (PubChem CID 139595575) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.

Molecular Properties

Compound Name6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
PubChem CID139595575
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one
SMILESCCCc1nc2c(o1)CC(C1CCCS(=O)C1)CC2=O
InChIInChI=1S/C15H21NO3S/c1-2-4-14-16-15-12(17)7-11(8-13(15)19-14)10-5-3-6-20(18)9-10/h10-11H,2-9H2,1H3
InChIKeyJITWEXSKOFSQCI-UHFFFAOYSA-N
XLogP2.53
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The IUPAC name of 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one (CID 139595575) is 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one.
What is the SMILES notation for 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The canonical SMILES for 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is CCCc1nc2c(o1)CC(C1CCCS(=O)C1)CC2=O.
What is the InChIKey of 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
The InChIKey is JITWEXSKOFSQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-2-4-14-16-15-12(17)7-11(8-13(15)19-14)10-5-3-6-20(18)9-10/h10-11H,2-9H2,1H3.
What are the key properties of 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one?
6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one has a molecular weight of 295.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxothian-3-yl)-2-propyl-6,7-dihydro-5H-1,3-benzoxazol-4-one is sourced from PubChem (CID 139595575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).