3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C17H17NOS — CID 102925568

IUPAC3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C)nc(SCc2cccc(C#CCO)c2)c1
InChIInChI=1S/C17H17NOS/c1-13-9-14(2)18-17(10-13)20-12-16-6-3-5-15(11-16)7-4-8-19/h3,5-6,9-11,19H,8,12H2,1-2H3
InChIKeyXXNAPSUFILNOQJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.33
Rot. Bonds3

About 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 102925568) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID102925568
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C)nc(SCc2cccc(C#CCO)c2)c1
InChIInChI=1S/C17H17NOS/c1-13-9-14(2)18-17(10-13)20-12-16-6-3-5-15(11-16)7-4-8-19/h3,5-6,9-11,19H,8,12H2,1-2H3
InChIKeyXXNAPSUFILNOQJ-UHFFFAOYSA-N
XLogP3.33
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 102925568) is 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cc1cc(C)nc(SCc2cccc(C#CCO)c2)c1.
What is the InChIKey of 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is XXNAPSUFILNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-13-9-14(2)18-17(10-13)20-12-16-6-3-5-15(11-16)7-4-8-19/h3,5-6,9-11,19H,8,12H2,1-2H3.
What are the key properties of 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 283.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102925568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).