2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole

C17H22ClNO3S — CID 118554823

IUPAC2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole
SMILESCO[C@@H]1COCC[C@H]1Sc1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C17H22ClNO3S/c1-17(2,3)16-19-11-6-5-10(18)15(14(11)22-16)23-13-7-8-21-9-12(13)20-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyTYNBTPJXFYPAJC-CHWSQXEVSA-N
MW355.89 g/mol
LogP4.67
Rot. Bonds3

About 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole (PubChem CID 118554823) has the molecular formula C17H22ClNO3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole
PubChem CID118554823
Molecular FormulaC17H22ClNO3S
Molecular Weight355.89 g/mol
Exact Mass355.10
IUPAC Name2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole
SMILESCO[C@@H]1COCC[C@H]1Sc1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C17H22ClNO3S/c1-17(2,3)16-19-11-6-5-10(18)15(14(11)22-16)23-13-7-8-21-9-12(13)20-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyTYNBTPJXFYPAJC-CHWSQXEVSA-N
XLogP4.67
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole (CID 118554823) is 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole is CO[C@@H]1COCC[C@H]1Sc1c(Cl)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole?
The InChIKey is TYNBTPJXFYPAJC-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22ClNO3S/c1-17(2,3)16-19-11-6-5-10(18)15(14(11)22-16)23-13-7-8-21-9-12(13)20-4/h5-6,12-13H,7-9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole has a molecular weight of 355.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-[(3R,4R)-3-methoxyoxan-4-yl]sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 118554823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).