S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate

C17H17NO3S — CID 18834305

IUPACS-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
SMILESCC1(C)C2CCC1(C(=O)Sc1nc3ccccc3o1)C(=O)C2
InChIInChI=1S/C17H17NO3S/c1-16(2)10-7-8-17(16,13(19)9-10)14(20)22-15-18-11-5-3-4-6-12(11)21-15/h3-6,10H,7-9H2,1-2H3
InChIKeyYXEYYHPOIRKCOY-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.84
Rot. Bonds2

About S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate

S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate (PubChem CID 18834305) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate.

Molecular Properties

Compound NameS-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
PubChem CID18834305
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameS-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate
SMILESCC1(C)C2CCC1(C(=O)Sc1nc3ccccc3o1)C(=O)C2
InChIInChI=1S/C17H17NO3S/c1-16(2)10-7-8-17(16,13(19)9-10)14(20)22-15-18-11-5-3-4-6-12(11)21-15/h3-6,10H,7-9H2,1-2H3
InChIKeyYXEYYHPOIRKCOY-UHFFFAOYSA-N
XLogP3.84
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate?
The IUPAC name of S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate (CID 18834305) is S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate.
What is the SMILES notation for S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate?
The canonical SMILES for S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate is CC1(C)C2CCC1(C(=O)Sc1nc3ccccc3o1)C(=O)C2.
What is the InChIKey of S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate?
The InChIKey is YXEYYHPOIRKCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-16(2)10-7-8-17(16,13(19)9-10)14(20)22-15-18-11-5-3-4-6-12(11)21-15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate?
S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate has a molecular weight of 315.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzoxazol-2-yl) 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carbothioate is sourced from PubChem (CID 18834305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).