2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole

C20H22ClNOS — CID 2493472

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C20H22ClNOS/c1-12-8-14(20(3,4)5)9-13(2)16(12)11-24-19-22-17-10-15(21)6-7-18(17)23-19/h6-10H,11H2,1-5H3
InChIKeyIKFGUJLNXKJPNV-UHFFFAOYSA-N
MW359.92 g/mol
LogP6.69
Rot. Bonds3

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole

2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole (PubChem CID 2493472) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
PubChem CID2493472
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C20H22ClNOS/c1-12-8-14(20(3,4)5)9-13(2)16(12)11-24-19-22-17-10-15(21)6-7-18(17)23-19/h6-10H,11H2,1-5H3
InChIKeyIKFGUJLNXKJPNV-UHFFFAOYSA-N
XLogP6.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750
5-chloro-2-propan-2-ylsulfanyl-1,3-benzoxazole
CID 11310720
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 51174039
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 2442900
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
4-[[5-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5,7-dimethylchromen-2-one
CID 164620201
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole (CID 2493472) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole is Cc1cc(C(C)(C)C)cc(C)c1CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole?
The InChIKey is IKFGUJLNXKJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c1-12-8-14(20(3,4)5)9-13(2)16(12)11-24-19-22-17-10-15(21)6-7-18(17)23-19/h6-10H,11H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole?
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole has a molecular weight of 359.92 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 2493472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).