2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C23H24FNS2 — CID 57160070

IUPAC2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESN#CC1c2ccccc2CCC1C(Cc1ccc(F)cc1)C1CSCCS1
InChIInChI=1S/C23H24FNS2/c24-18-8-5-16(6-9-18)13-21(23-15-26-11-12-27-23)20-10-7-17-3-1-2-4-19(17)22(20)14-25/h1-6,8-9,20-23H,7,10-13,15H2
InChIKeyMCMWKUDJJVPGGD-UHFFFAOYSA-N
MW397.58 g/mol
LogP5.70
Rot. Bonds4

About 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 57160070) has the molecular formula C23H24FNS2 and a molecular weight of 397.58 g/mol. Its IUPAC name is 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID57160070
Molecular FormulaC23H24FNS2
Molecular Weight397.58 g/mol
Exact Mass397.13
IUPAC Name2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESN#CC1c2ccccc2CCC1C(Cc1ccc(F)cc1)C1CSCCS1
InChIInChI=1S/C23H24FNS2/c24-18-8-5-16(6-9-18)13-21(23-15-26-11-12-27-23)20-10-7-17-3-1-2-4-19(17)22(20)14-25/h1-6,8-9,20-23H,7,10-13,15H2
InChIKeyMCMWKUDJJVPGGD-UHFFFAOYSA-N
XLogP5.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 57160070) is 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is N#CC1c2ccccc2CCC1C(Cc1ccc(F)cc1)C1CSCCS1.
What is the InChIKey of 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is MCMWKUDJJVPGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNS2/c24-18-8-5-16(6-9-18)13-21(23-15-26-11-12-27-23)20-10-7-17-3-1-2-4-19(17)22(20)14-25/h1-6,8-9,20-23H,7,10-13,15H2.
What are the key properties of 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 397.58 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dithian-2-yl)-2-(4-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 57160070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).