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

C15H17ClFNO2S — CID 118540389

IUPAC2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S[C@@H]3COC[C@H]3F)c2o1
InChIInChI=1S/C15H17ClFNO2S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)20-14)21-11-7-19-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyXMQXKSMVYYAPGW-MWLCHTKSSA-N
MW329.82 g/mol
LogP4.61
Rot. Bonds2

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

2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole (PubChem CID 118540389) has the molecular formula C15H17ClFNO2S and a molecular weight of 329.82 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole
PubChem CID118540389
Molecular FormulaC15H17ClFNO2S
Molecular Weight329.82 g/mol
Exact Mass329.07
IUPAC Name2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S[C@@H]3COC[C@H]3F)c2o1
InChIInChI=1S/C15H17ClFNO2S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)20-14)21-11-7-19-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11-/m1/s1
InChIKeyXMQXKSMVYYAPGW-MWLCHTKSSA-N
XLogP4.61
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole (CID 118540389) is 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S[C@@H]3COC[C@H]3F)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole?
The InChIKey is XMQXKSMVYYAPGW-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H17ClFNO2S/c1-15(2,3)14-18-10-5-4-8(16)13(12(10)20-14)21-11-7-19-6-9(11)17/h4-5,9,11H,6-7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole has a molecular weight of 329.82 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 118540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).