2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine

C14H17NS — CID 90145682

IUPAC2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine
SMILESCCC1=CC=C(Sc2ccccn2)CC1C
InChIInChI=1S/C14H17NS/c1-3-12-7-8-13(10-11(12)2)16-14-6-4-5-9-15-14/h4-9,11H,3,10H2,1-2H3
InChIKeyDRDRFSGNMXFTIF-UHFFFAOYSA-N
MW231.36 g/mol
LogP4.43
Rot. Bonds3

About 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine

2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine (PubChem CID 90145682) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine.

Molecular Properties

Compound Name2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine
PubChem CID90145682
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine
SMILESCCC1=CC=C(Sc2ccccn2)CC1C
InChIInChI=1S/C14H17NS/c1-3-12-7-8-13(10-11(12)2)16-14-6-4-5-9-15-14/h4-9,11H,3,10H2,1-2H3
InChIKeyDRDRFSGNMXFTIF-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine?
The IUPAC name of 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine (CID 90145682) is 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine.
What is the SMILES notation for 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine?
The canonical SMILES for 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine is CCC1=CC=C(Sc2ccccn2)CC1C.
What is the InChIKey of 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine?
The InChIKey is DRDRFSGNMXFTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-3-12-7-8-13(10-11(12)2)16-14-6-4-5-9-15-14/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine?
2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine has a molecular weight of 231.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-methylcyclohexa-1,3-dien-1-yl)sulfanylpyridine is sourced from PubChem (CID 90145682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).