2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

C17H31NS3 — CID 87166919

IUPAC2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCCCCCCCCCC(C)SC(=S)SC(C)(C)C#N
InChIInChI=1S/C17H31NS3/c1-5-6-7-8-9-10-11-12-13-15(2)20-16(19)21-17(3,4)14-18/h15H,5-13H2,1-4H3
InChIKeyAWISEWGXJFDSKK-UHFFFAOYSA-N
MW345.64 g/mol
LogP6.96
Rot. Bonds11

About 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile

2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (PubChem CID 87166919) has the molecular formula C17H31NS3 and a molecular weight of 345.64 g/mol. Its IUPAC name is 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
PubChem CID87166919
Molecular FormulaC17H31NS3
Molecular Weight345.64 g/mol
Exact Mass345.16
IUPAC Name2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
SMILESCCCCCCCCCCC(C)SC(=S)SC(C)(C)C#N
InChIInChI=1S/C17H31NS3/c1-5-6-7-8-9-10-11-12-13-15(2)20-16(19)21-17(3,4)14-18/h15H,5-13H2,1-4H3
InChIKeyAWISEWGXJFDSKK-UHFFFAOYSA-N
XLogP6.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyanododecan-4-ylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 174813816
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105
S-octan-2-yl prop-2-enethioate
CID 141082547
2-(octan-2-yldisulfanyl)octane
CID 5120252
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
2-(2-methylbutan-2-yldisulfanyl)heptane
CID 118070747
cyanamide;trimethyl(octyl)phosphanium
CID 87573111
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
2-octyldodecanenitrile
CID 87721815
9-tert-butylhenicosane
CID 150708915

Frequently Asked Questions

What is the IUPAC name of 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile (CID 87166919) is 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is CCCCCCCCCCC(C)SC(=S)SC(C)(C)C#N.
What is the InChIKey of 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
The InChIKey is AWISEWGXJFDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS3/c1-5-6-7-8-9-10-11-12-13-15(2)20-16(19)21-17(3,4)14-18/h15H,5-13H2,1-4H3.
What are the key properties of 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile?
2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile has a molecular weight of 345.64 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-2-ylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 87166919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).