2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one

C14H17NO2S — CID 114147581

IUPAC2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CC1CCCC(O)C1
InChIInChI=1S/C14H17NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-2,6-7,10-11,16H,3-5,8-9H2
InChIKeyDPWRKXIEBOQOCC-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.61
Rot. Bonds2

About 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one

2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one (PubChem CID 114147581) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
PubChem CID114147581
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CC1CCCC(O)C1
InChIInChI=1S/C14H17NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-2,6-7,10-11,16H,3-5,8-9H2
InChIKeyDPWRKXIEBOQOCC-UHFFFAOYSA-N
XLogP2.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxycyclohexyl)methyl]-1H-quinazoline-2,4-dione
CID 111466203
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
CID 81435344
3-(1-benzothiophen-3-ylmethyl)cyclohexan-1-ol
CID 64516278
2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
CID 104549606
2-(cyclopropylmethyl)-6-hydroxy-1,2-benzothiazol-3-one
CID 71513978
2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
CID 115306831
4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 106131696
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800
N-[(3-hydroxycyclohexyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 103690758
2-(3-oxo-1,2-benzothiazol-2-yl)ethyl N-cyclohexylcarbamate
CID 10567726
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one (CID 114147581) is 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CC1CCCC(O)C1.
What is the InChIKey of 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one?
The InChIKey is DPWRKXIEBOQOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c16-11-5-3-4-10(8-11)9-15-14(17)12-6-1-2-7-13(12)18-15/h1-2,6-7,10-11,16H,3-5,8-9H2.
What are the key properties of 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one?
2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one has a molecular weight of 263.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 114147581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).