3-(2-sulfanylnaphthalen-1-yl)benzonitrile

C17H11NS — CID 175013764

IUPAC3-(2-sulfanylnaphthalen-1-yl)benzonitrile
SMILESN#Cc1cccc(-c2c(S)ccc3ccccc23)c1
InChIInChI=1S/C17H11NS/c18-11-12-4-3-6-14(10-12)17-15-7-2-1-5-13(15)8-9-16(17)19/h1-10,19H
InChIKeyIFVQDJUYBUDKMM-UHFFFAOYSA-N
MW261.35 g/mol
LogP4.67
Rot. Bonds1

About 3-(2-sulfanylnaphthalen-1-yl)benzonitrile

3-(2-sulfanylnaphthalen-1-yl)benzonitrile (PubChem CID 175013764) has the molecular formula C17H11NS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(2-sulfanylnaphthalen-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-sulfanylnaphthalen-1-yl)benzonitrile
PubChem CID175013764
Molecular FormulaC17H11NS
Molecular Weight261.35 g/mol
Exact Mass261.06
IUPAC Name3-(2-sulfanylnaphthalen-1-yl)benzonitrile
SMILESN#Cc1cccc(-c2c(S)ccc3ccccc23)c1
InChIInChI=1S/C17H11NS/c18-11-12-4-3-6-14(10-12)17-15-7-2-1-5-13(15)8-9-16(17)19/h1-10,19H
InChIKeyIFVQDJUYBUDKMM-UHFFFAOYSA-N
XLogP4.67
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 54.67
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

3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
CID 175011719
3-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]phenyl]benzonitrile
CID 165060318
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
CID 89027034
3-[2-[4-[4-[4-[8-(4-cyanophenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 138750058
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
3-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)benzonitrile
CID 70847284
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
5-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]benzene-1,3-dicarbonitrile
CID 134320433
3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
CID 156680894

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylnaphthalen-1-yl)benzonitrile?
The IUPAC name of 3-(2-sulfanylnaphthalen-1-yl)benzonitrile (CID 175013764) is 3-(2-sulfanylnaphthalen-1-yl)benzonitrile.
What is the SMILES notation for 3-(2-sulfanylnaphthalen-1-yl)benzonitrile?
The canonical SMILES for 3-(2-sulfanylnaphthalen-1-yl)benzonitrile is N#Cc1cccc(-c2c(S)ccc3ccccc23)c1.
What is the InChIKey of 3-(2-sulfanylnaphthalen-1-yl)benzonitrile?
The InChIKey is IFVQDJUYBUDKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS/c18-11-12-4-3-6-14(10-12)17-15-7-2-1-5-13(15)8-9-16(17)19/h1-10,19H.
What are the key properties of 3-(2-sulfanylnaphthalen-1-yl)benzonitrile?
3-(2-sulfanylnaphthalen-1-yl)benzonitrile has a molecular weight of 261.35 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylnaphthalen-1-yl)benzonitrile is sourced from PubChem (CID 175013764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).