2-octylsulfanylacetonitrile

C10H19NS — CID 45490133

IUPAC2-octylsulfanylacetonitrile
SMILESCCCCCCCCSCC#N
InChIInChI=1S/C10H19NS/c1-2-3-4-5-6-7-9-12-10-8-11/h2-7,9-10H2,1H3
InChIKeyKKRODIVTOWIBEJ-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.60
Rot. Bonds8

About 2-octylsulfanylacetonitrile

2-octylsulfanylacetonitrile (PubChem CID 45490133) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2-octylsulfanylacetonitrile.

Molecular Properties

Compound Name2-octylsulfanylacetonitrile
PubChem CID45490133
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2-octylsulfanylacetonitrile
SMILESCCCCCCCCSCC#N
InChIInChI=1S/C10H19NS/c1-2-3-4-5-6-7-9-12-10-8-11/h2-7,9-10H2,1H3
InChIKeyKKRODIVTOWIBEJ-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.60
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

2-butylsulfanylacetonitrile
CID 7567852
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfanylacetonitrile?
The IUPAC name of 2-octylsulfanylacetonitrile (CID 45490133) is 2-octylsulfanylacetonitrile.
What is the SMILES notation for 2-octylsulfanylacetonitrile?
The canonical SMILES for 2-octylsulfanylacetonitrile is CCCCCCCCSCC#N.
What is the InChIKey of 2-octylsulfanylacetonitrile?
The InChIKey is KKRODIVTOWIBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-2-3-4-5-6-7-9-12-10-8-11/h2-7,9-10H2,1H3.
What are the key properties of 2-octylsulfanylacetonitrile?
2-octylsulfanylacetonitrile has a molecular weight of 185.34 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylacetonitrile is sourced from PubChem (CID 45490133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).