(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C14H17NO3S — CID 134865527

IUPAC(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCC[C@@H]2N1S(=O)Cc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-14-15(12-8-4-5-9-13(12)18-14)19(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13?,19?/m0/s1
InChIKeyBZKKRAORDCHZGI-GLIABKTBSA-N
MW279.36 g/mol
LogP2.61
Rot. Bonds3

About (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 134865527) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID134865527
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCC[C@@H]2N1S(=O)Cc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-14-15(12-8-4-5-9-13(12)18-14)19(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13?,19?/m0/s1
InChIKeyBZKKRAORDCHZGI-GLIABKTBSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046
(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101144665
(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione
CID 101144692
(4aR,8aS)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
CID 13445150
3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
CID 89439989
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 10713313
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 154059476
3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 89315721

Frequently Asked Questions

What is the IUPAC name of (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 134865527) is (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1OC2CCCC[C@@H]2N1S(=O)Cc1ccccc1.
What is the InChIKey of (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is BZKKRAORDCHZGI-GLIABKTBSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-14-15(12-8-4-5-9-13(12)18-14)19(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13?,19?/m0/s1.
What are the key properties of (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 279.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 134865527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).