5-chloro-2-pentylsulfanylbenzonitrile

C12H14ClNS — CID 107749272

IUPAC5-chloro-2-pentylsulfanylbenzonitrile
SMILESCCCCCSc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H14ClNS/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8H,2-4,7H2,1H3
InChIKeyLNSCVJDQNIQBKG-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.49
Rot. Bonds5

About 5-chloro-2-pentylsulfanylbenzonitrile

5-chloro-2-pentylsulfanylbenzonitrile (PubChem CID 107749272) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 5-chloro-2-pentylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-pentylsulfanylbenzonitrile
PubChem CID107749272
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name5-chloro-2-pentylsulfanylbenzonitrile
SMILESCCCCCSc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H14ClNS/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8H,2-4,7H2,1H3
InChIKeyLNSCVJDQNIQBKG-UHFFFAOYSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hexadecylsulfanyl)benzene-1,2-dicarbonitrile
CID 101039808
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
5-chloro-2-nonylsulfanylaniline
CID 43129563
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
CID 14914662
3,4-bis(dodecylsulfanyl)benzene-1,2-dicarbonitrile
CID 70140314
6-methyl-4-pentylsulfanylpyridine-3-carbonitrile
CID 154854567
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
4-chloro-2-pentoxybenzonitrile
CID 63094612
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
2-[butan-2-yl(butyl)amino]-5-chlorobenzonitrile
CID 63511484
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pentylsulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-pentylsulfanylbenzonitrile (CID 107749272) is 5-chloro-2-pentylsulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-pentylsulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-pentylsulfanylbenzonitrile is CCCCCSc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-pentylsulfanylbenzonitrile?
The InChIKey is LNSCVJDQNIQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-2-3-4-7-15-12-6-5-11(13)8-10(12)9-14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-chloro-2-pentylsulfanylbenzonitrile?
5-chloro-2-pentylsulfanylbenzonitrile has a molecular weight of 239.77 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pentylsulfanylbenzonitrile is sourced from PubChem (CID 107749272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).