[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol

C12H12ClNO3S — CID 111975888

IUPAC[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
SMILESOCC1(CSc2nc3cc(Cl)ccc3o2)COC1
InChIInChI=1S/C12H12ClNO3S/c13-8-1-2-10-9(3-8)14-11(17-10)18-7-12(4-15)5-16-6-12/h1-3,15H,4-7H2
InChIKeyPFDCONXOTPIAFR-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.58
Rot. Bonds4

About [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol

[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol (PubChem CID 111975888) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
PubChem CID111975888
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol
SMILESOCC1(CSc2nc3cc(Cl)ccc3o2)COC1
InChIInChI=1S/C12H12ClNO3S/c13-8-1-2-10-9(3-8)14-11(17-10)18-7-12(4-15)5-16-6-12/h1-3,15H,4-7H2
InChIKeyPFDCONXOTPIAFR-UHFFFAOYSA-N
XLogP2.58
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol (CID 111975888) is [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol is OCC1(CSc2nc3cc(Cl)ccc3o2)COC1.
What is the InChIKey of [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol?
The InChIKey is PFDCONXOTPIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-1-2-10-9(3-8)14-11(17-10)18-7-12(4-15)5-16-6-12/h1-3,15H,4-7H2.
What are the key properties of [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol?
[3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol has a molecular weight of 285.75 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]oxetan-3-yl]methanol is sourced from PubChem (CID 111975888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).