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

C14H17NO2S — CID 101368046

IUPAC(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2CCCC[C@@H]2N1SCc1ccccc1
InChIInChI=1S/C14H17NO2S/c16-14-15(12-8-4-5-9-13(12)17-14)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyXIGYIMOVCWUTNZ-QWHCGFSZSA-N
MW263.36 g/mol
LogP3.60
Rot. Bonds3

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

(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 101368046) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID101368046
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2CCCC[C@@H]2N1SCc1ccccc1
InChIInChI=1S/C14H17NO2S/c16-14-15(12-8-4-5-9-13(12)17-14)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1
InChIKeyXIGYIMOVCWUTNZ-QWHCGFSZSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 101368046) is (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1O[C@@H]2CCCC[C@@H]2N1SCc1ccccc1.
What is the InChIKey of (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is XIGYIMOVCWUTNZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-14-15(12-8-4-5-9-13(12)17-14)18-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2/t12-,13+/m0/s1.
What are the key properties of (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 263.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101368046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).