2-benzylsulfanyl-5-ethylbenzonitrile

C16H15NS — CID 141402612

IUPAC2-benzylsulfanyl-5-ethylbenzonitrile
SMILESCCc1ccc(SCc2ccccc2)c(C#N)c1
InChIInChI=1S/C16H15NS/c1-2-13-8-9-16(15(10-13)11-17)18-12-14-6-4-3-5-7-14/h3-10H,2,12H2,1H3
InChIKeyBLNXRQNGNNKMOV-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.41
Rot. Bonds4

About 2-benzylsulfanyl-5-ethylbenzonitrile

2-benzylsulfanyl-5-ethylbenzonitrile (PubChem CID 141402612) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-ethylbenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-5-ethylbenzonitrile
PubChem CID141402612
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name2-benzylsulfanyl-5-ethylbenzonitrile
SMILESCCc1ccc(SCc2ccccc2)c(C#N)c1
InChIInChI=1S/C16H15NS/c1-2-13-8-9-16(15(10-13)11-17)18-12-14-6-4-3-5-7-14/h3-10H,2,12H2,1H3
InChIKeyBLNXRQNGNNKMOV-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethane;5-ethyl-2-phenylbenzonitrile
CID 145394501
5-ethyl-2-(4-iodophenyl)sulfanylbenzonitrile
CID 91878144
2-ethylsulfanyl-5-[(2-methylpropylamino)methyl]benzonitrile
CID 114063907
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
ethylbenzene;oxalonitrile;sulfane
CID 174327250
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
4-benzylsulfanyl-3-(difluoromethyl)benzonitrile
CID 139325537
ethylcyclodecapentaene
CID 90861705
5-benzylsulfanyl-6-methylpyridine-3-carbonitrile
CID 164593780
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-ethylbenzonitrile?
The IUPAC name of 2-benzylsulfanyl-5-ethylbenzonitrile (CID 141402612) is 2-benzylsulfanyl-5-ethylbenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-5-ethylbenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-5-ethylbenzonitrile is CCc1ccc(SCc2ccccc2)c(C#N)c1.
What is the InChIKey of 2-benzylsulfanyl-5-ethylbenzonitrile?
The InChIKey is BLNXRQNGNNKMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-2-13-8-9-16(15(10-13)11-17)18-12-14-6-4-3-5-7-14/h3-10H,2,12H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-ethylbenzonitrile?
2-benzylsulfanyl-5-ethylbenzonitrile has a molecular weight of 253.37 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-ethylbenzonitrile is sourced from PubChem (CID 141402612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).