(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid

C17H31NS3 — CID 90214337

IUPAC(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid
SMILESCCCCCCCCCCC(C#N)(CCC)CSC(=S)S
InChIInChI=1S/C17H31NS3/c1-3-5-6-7-8-9-10-11-13-17(14-18,12-4-2)15-21-16(19)20/h3-13,15H2,1-2H3,(H,19,20)
InChIKeyZGQJHKPTJUAAHE-UHFFFAOYSA-N
MW345.64 g/mol
LogP6.78
Rot. Bonds13

About (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid

(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid (PubChem CID 90214337) has the molecular formula C17H31NS3 and a molecular weight of 345.64 g/mol. Its IUPAC name is (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid.

Molecular Properties

Compound Name(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid
PubChem CID90214337
Molecular FormulaC17H31NS3
Molecular Weight345.64 g/mol
Exact Mass345.16
IUPAC Name(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid
SMILESCCCCCCCCCCC(C#N)(CCC)CSC(=S)S
InChIInChI=1S/C17H31NS3/c1-3-5-6-7-8-9-10-11-13-17(14-18,12-4-2)15-21-16(19)20/h3-13,15H2,1-2H3,(H,19,20)
InChIKeyZGQJHKPTJUAAHE-UHFFFAOYSA-N
XLogP6.78
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium dodecylsulfanylmethanedithioic acid
CID 54607026
2,2-bis(prop-2-enyl)heptanenitrile
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CID 101479739
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
2-ethyl-2-(hydroxymethyl)pentanenitrile
CID 139697217
boric acid;2-hexyl-2-methyloctanenitrile
CID 175281254
3-cyano-3-ethylhexanoic acid
CID 13260864
9-octylheptadecan-9-yl thiocyanate
CID 57184899
2-acetyl-2-methyldecanenitrile
CID 65395667
2-octylsulfanylcarbothioylsulfanylacetonitrile
CID 23350144
2-cyano-2-methyldecanoic acid
CID 22420429
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid?
The IUPAC name of (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid (CID 90214337) is (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid.
What is the SMILES notation for (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid?
The canonical SMILES for (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid is CCCCCCCCCCC(C#N)(CCC)CSC(=S)S.
What is the InChIKey of (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid?
The InChIKey is ZGQJHKPTJUAAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS3/c1-3-5-6-7-8-9-10-11-13-17(14-18,12-4-2)15-21-16(19)20/h3-13,15H2,1-2H3,(H,19,20).
What are the key properties of (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid?
(2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid has a molecular weight of 345.64 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-propyldodecyl)sulfanylmethanedithioic acid is sourced from PubChem (CID 90214337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).