(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione

C13H15NOS — CID 11831342

IUPAC(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
SMILESS=C1O[C@@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C13H15NOS/c16-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyCOOALMGTLCBHOA-NWDGAFQWSA-N
MW233.34 g/mol
LogP3.12
Rot. Bonds1

About (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione

(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione (PubChem CID 11831342) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
PubChem CID11831342
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione
SMILESS=C1O[C@@H]2CCCC[C@@H]2N1c1ccccc1
InChIInChI=1S/C13H15NOS/c16-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyCOOALMGTLCBHOA-NWDGAFQWSA-N
XLogP3.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 39358818
4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile
CID 122435368
3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]
CID 15745050
5-amino-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 115038863
5,7,12,14-tetraphenyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,12a,13,13a,14a-octadecahydroquinoxalino[2,3-b]phenazine
CID 173381467
(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101164096
(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene
CID 23643002
(5S,9S)-6,8-diphenyl-6,8-diazatricyclo[7.3.0.01,5]dodecane-7-thione
CID 102358261
2-cyclohexyl-1-phenylpiperidine
CID 11736671
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
(3aS,6aS)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 8022703
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione?
The IUPAC name of (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione (CID 11831342) is (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione.
What is the SMILES notation for (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione?
The canonical SMILES for (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione is S=C1O[C@@H]2CCCC[C@@H]2N1c1ccccc1.
What is the InChIKey of (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione?
The InChIKey is COOALMGTLCBHOA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NOS/c16-13-14(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione?
(3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione has a molecular weight of 233.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-2-thione is sourced from PubChem (CID 11831342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).