(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol

C16H16O2S — CID 12706364

IUPAC(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol
SMILESCC1(C)Oc2c(cccc2C(O)c2ccccc2)S1
InChIInChI=1S/C16H16O2S/c1-16(2)18-15-12(9-6-10-13(15)19-16)14(17)11-7-4-3-5-8-11/h3-10,14,17H,1-2H3
InChIKeySSBOFGRXKDFNRD-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.99
Rot. Bonds2

About (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol

(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol (PubChem CID 12706364) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol
PubChem CID12706364
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol
SMILESCC1(C)Oc2c(cccc2C(O)c2ccccc2)S1
InChIInChI=1S/C16H16O2S/c1-16(2)18-15-12(9-6-10-13(15)19-16)14(17)11-7-4-3-5-8-11/h3-10,14,17H,1-2H3
InChIKeySSBOFGRXKDFNRD-UHFFFAOYSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol?
The IUPAC name of (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol (CID 12706364) is (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol.
What is the SMILES notation for (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol?
The canonical SMILES for (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol is CC1(C)Oc2c(cccc2C(O)c2ccccc2)S1.
What is the InChIKey of (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol?
The InChIKey is SSBOFGRXKDFNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-16(2)18-15-12(9-6-10-13(15)19-16)14(17)11-7-4-3-5-8-11/h3-10,14,17H,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol?
(2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol has a molecular weight of 272.37 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzoxathiol-7-yl)-phenylmethanol is sourced from PubChem (CID 12706364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).