3-isoquinolin-5-yl-5,5-dimethylthian-3-ol

C16H19NOS — CID 79946733

IUPAC3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2cccc3cnccc23)C1
InChIInChI=1S/C16H19NOS/c1-15(2)9-16(18,11-19-10-15)14-5-3-4-12-8-17-7-6-13(12)14/h3-8,18H,9-11H2,1-2H3
InChIKeyKSFCHVQQACYSBK-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.59
Rot. Bonds1

About 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol

3-isoquinolin-5-yl-5,5-dimethylthian-3-ol (PubChem CID 79946733) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
PubChem CID79946733
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-isoquinolin-5-yl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(c2cccc3cnccc23)C1
InChIInChI=1S/C16H19NOS/c1-15(2)9-16(18,11-19-10-15)14-5-3-4-12-8-17-7-6-13(12)14/h3-8,18H,9-11H2,1-2H3
InChIKeyKSFCHVQQACYSBK-UHFFFAOYSA-N
XLogP3.59
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol?
The IUPAC name of 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol (CID 79946733) is 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(c2cccc3cnccc23)C1.
What is the InChIKey of 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol?
The InChIKey is KSFCHVQQACYSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-15(2)9-16(18,11-19-10-15)14-5-3-4-12-8-17-7-6-13(12)14/h3-8,18H,9-11H2,1-2H3.
What are the key properties of 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol?
3-isoquinolin-5-yl-5,5-dimethylthian-3-ol has a molecular weight of 273.40 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yl-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).