2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile

C15H9NS — CID 20621338

IUPAC2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile
SMILESCC#CC#CC#CSc1ccccc1CC#N
InChIInChI=1S/C15H9NS/c1-2-3-4-5-8-13-17-15-10-7-6-9-14(15)11-12-16/h6-7,9-10H,11H2,1H3
InChIKeyJRWLZJFFFAHKOQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.83
Rot. Bonds2

About 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile

2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile (PubChem CID 20621338) has the molecular formula C15H9NS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile
PubChem CID20621338
Molecular FormulaC15H9NS
Molecular Weight235.31 g/mol
Exact Mass235.05
IUPAC Name2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile
SMILESCC#CC#CC#CSc1ccccc1CC#N
InChIInChI=1S/C15H9NS/c1-2-3-4-5-8-13-17-15-10-7-6-9-14(15)11-12-16/h6-7,9-10H,11H2,1H3
InChIKeyJRWLZJFFFAHKOQ-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hepta-1,3,5-triynylsulfanylphenyl)methanol
CID 20621339
2-[2-(iodomethylsulfanyl)phenyl]acetonitrile
CID 89108307
[2-(cyanomethyl)phenyl] N'-methylcarbamimidothioate;hydrochloride
CID 142789243
nona-1,3,5,7-tetraynylbenzene
CID 102149270
3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
2-[2-(2-methoxyethyl)phenyl]acetonitrile
CID 22645928
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-[2-[(1R,2R)-1-amino-2-hydroxypropyl]phenyl]acetonitrile
CID 130639969
1-hexa-2,4-diynyl-2-methoxybenzene
CID 5319414
2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one
CID 15914500
hexaheptaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-heptatriacontaynenitrile
CID 59741425
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174

Frequently Asked Questions

What is the IUPAC name of 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile (CID 20621338) is 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile is CC#CC#CC#CSc1ccccc1CC#N.
What is the InChIKey of 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile?
The InChIKey is JRWLZJFFFAHKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NS/c1-2-3-4-5-8-13-17-15-10-7-6-9-14(15)11-12-16/h6-7,9-10H,11H2,1H3.
What are the key properties of 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile?
2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile has a molecular weight of 235.31 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hepta-1,3,5-triynylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 20621338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).