2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole

C13H17NOS — CID 69292158

IUPAC2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
SMILESCC(C)(C)CCSc1nc2ccccc2o1
InChIInChI=1S/C13H17NOS/c1-13(2,3)8-9-16-12-14-10-6-4-5-7-11(10)15-12/h4-7H,8-9H2,1-3H3
InChIKeyNDZWEELDJUQVSC-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.36
Rot. Bonds3

About 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole

2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole (PubChem CID 69292158) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
PubChem CID69292158
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
SMILESCC(C)(C)CCSc1nc2ccccc2o1
InChIInChI=1S/C13H17NOS/c1-13(2,3)8-9-16-12-14-10-6-4-5-7-11(10)15-12/h4-7H,8-9H2,1-3H3
InChIKeyNDZWEELDJUQVSC-UHFFFAOYSA-N
XLogP4.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethylsulfanyl]-2,6-ditert-butylphenol
CID 21474688
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
2-(9-bromononylsulfanyl)-1,3-benzoxazole
CID 105343447
9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole (CID 69292158) is 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole is CC(C)(C)CCSc1nc2ccccc2o1.
What is the InChIKey of 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole?
The InChIKey is NDZWEELDJUQVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2,3)8-9-16-12-14-10-6-4-5-7-11(10)15-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole?
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole has a molecular weight of 235.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 69292158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).