pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol

C15H17NS — CID 174476682

IUPACpyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol
SMILESCc1ccc(C)c(C(S)c2ccccn2)c1C
InChIInChI=1S/C15H17NS/c1-10-7-8-11(2)14(12(10)3)15(17)13-6-4-5-9-16-13/h4-9,15,17H,1-3H3
InChIKeyUFWUSFOIWUZPDU-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.03
Rot. Bonds2

About pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol

pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol (PubChem CID 174476682) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol.

Molecular Properties

Compound Namepyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol
PubChem CID174476682
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Namepyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol
SMILESCc1ccc(C)c(C(S)c2ccccn2)c1C
InChIInChI=1S/C15H17NS/c1-10-7-8-11(2)14(12(10)3)15(17)13-6-4-5-9-16-13/h4-9,15,17H,1-3H3
InChIKeyUFWUSFOIWUZPDU-UHFFFAOYSA-N
XLogP4.03
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
CID 21157134
2-[(1R)-1-[(1R)-1-pyridin-2-ylethyl]sulfanylethyl]pyridine
CID 15893453
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-pyridin-2-ylmethanethiol
CID 21157135
1-(2,3-dimethylphenyl)-N-methyl-1-pyridin-2-ylmethanamine
CID 62548536
2,3-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43196433
pyridin-2-yl-(2,4,6-trimethylphenyl)methanol
CID 154106044
N-[(2,3-dimethylphenyl)-pyridin-2-ylmethyl]propan-1-amine
CID 62548702
(S)-(3,4-dimethylphenyl)-pyridin-2-ylmethanol
CID 94481788
(3-methylthiophen-2-yl)-pyridin-2-ylmethanamine
CID 79989254
(R)-(3,4-dimethylphenyl)-pyridin-2-ylmethanol
CID 94481789
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol?
The IUPAC name of pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol (CID 174476682) is pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol.
What is the SMILES notation for pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol?
The canonical SMILES for pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol is Cc1ccc(C)c(C(S)c2ccccn2)c1C.
What is the InChIKey of pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol?
The InChIKey is UFWUSFOIWUZPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-10-7-8-11(2)14(12(10)3)15(17)13-6-4-5-9-16-13/h4-9,15,17H,1-3H3.
What are the key properties of pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol?
pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol has a molecular weight of 243.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-(2,3,6-trimethylphenyl)methanethiol is sourced from PubChem (CID 174476682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).