4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol

C15H17NOS3 — CID 134869280

IUPAC4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol
SMILESCSC(=CC(O)(Cc1ccccn1)c1cccs1)SC
InChIInChI=1S/C15H17NOS3/c1-18-14(19-2)11-15(17,13-7-5-9-20-13)10-12-6-3-4-8-16-12/h3-9,11,17H,10H2,1-2H3
InChIKeyORQPUHMNXPINFO-UHFFFAOYSA-N
MW323.51 g/mol
LogP4.14
Rot. Bonds6

About 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol

4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol (PubChem CID 134869280) has the molecular formula C15H17NOS3 and a molecular weight of 323.51 g/mol. Its IUPAC name is 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol.

Molecular Properties

Compound Name4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol
PubChem CID134869280
Molecular FormulaC15H17NOS3
Molecular Weight323.51 g/mol
Exact Mass323.05
IUPAC Name4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol
SMILESCSC(=CC(O)(Cc1ccccn1)c1cccs1)SC
InChIInChI=1S/C15H17NOS3/c1-18-14(19-2)11-15(17,13-7-5-9-20-13)10-12-6-3-4-8-16-12/h3-9,11,17H,10H2,1-2H3
InChIKeyORQPUHMNXPINFO-UHFFFAOYSA-N
XLogP4.14
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol?
The IUPAC name of 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol (CID 134869280) is 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol.
What is the SMILES notation for 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol?
The canonical SMILES for 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol is CSC(=CC(O)(Cc1ccccn1)c1cccs1)SC.
What is the InChIKey of 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol?
The InChIKey is ORQPUHMNXPINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS3/c1-18-14(19-2)11-15(17,13-7-5-9-20-13)10-12-6-3-4-8-16-12/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol?
4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol has a molecular weight of 323.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfanyl)-1-pyridin-2-yl-2-thiophen-2-ylbut-3-en-2-ol is sourced from PubChem (CID 134869280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).