2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

C13H15NO2S — CID 115066671

IUPAC2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOc1cccc(C2=NC3CCC(O)CC3S2)c1
InChIInChI=1S/C13H15NO2S/c15-9-3-1-2-8(6-9)13-14-11-5-4-10(16)7-12(11)17-13/h1-3,6,10-12,15-16H,4-5,7H2
InChIKeyKTRDLLAADHBNMJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.17
Rot. Bonds1

About 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (PubChem CID 115066671) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
PubChem CID115066671
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOc1cccc(C2=NC3CCC(O)CC3S2)c1
InChIInChI=1S/C13H15NO2S/c15-9-3-1-2-8(6-9)13-14-11-5-4-10(16)7-12(11)17-13/h1-3,6,10-12,15-16H,4-5,7H2
InChIKeyKTRDLLAADHBNMJ-UHFFFAOYSA-N
XLogP2.17
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065632
2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066690
3-(3-hydroxycyclohexyl)oxyphenol
CID 117095404
3-[3,5-bis(3-hydroxyphenyl)phenyl]phenol
CID 14911479
3-(5-cyclopropyl-2-pyridinyl)phenol
CID 134389547
2-[4-(3-hydroxyphenyl)phenyl]adamantan-2-ol
CID 56957568
3-[6-(cyclobutylmethoxy)-3-pyridinyl]phenol
CID 142537246
3-(3-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-ol
CID 117151730
3-[2-[(1S,2R)-2-aminocyclopropyl]-1,3-thiazol-5-yl]phenol
CID 66714511
3-[4-(4-hydroxyphenyl)cyclohexyl]phenol
CID 167227782
3-(6,8,9-triazatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl)phenol
CID 167930901
3-[2-[(1S,2S)-2-aminocyclopropyl]-1,3-thiazol-5-yl]phenol;hydrochloride
CID 162323507

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (CID 115066671) is 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is Oc1cccc(C2=NC3CCC(O)CC3S2)c1.
What is the InChIKey of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The InChIKey is KTRDLLAADHBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-9-3-1-2-8(6-9)13-14-11-5-4-10(16)7-12(11)17-13/h1-3,6,10-12,15-16H,4-5,7H2.
What are the key properties of 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol has a molecular weight of 249.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 115066671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).