2,2-dimethyl-3-sulfanylidenebutanenitrile

C6H9NS — CID 154411588

IUPAC2,2-dimethyl-3-sulfanylidenebutanenitrile
SMILESCC(=S)C(C)(C)C#N
InChIInChI=1S/C6H9NS/c1-5(8)6(2,3)4-7/h1-3H3
InChIKeyUTZCOLDWNJRQRE-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.93
Rot. Bonds1

About 2,2-dimethyl-3-sulfanylidenebutanenitrile

2,2-dimethyl-3-sulfanylidenebutanenitrile (PubChem CID 154411588) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-sulfanylidenebutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-sulfanylidenebutanenitrile
PubChem CID154411588
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2,2-dimethyl-3-sulfanylidenebutanenitrile
SMILESCC(=S)C(C)(C)C#N
InChIInChI=1S/C6H9NS/c1-5(8)6(2,3)4-7/h1-3H3
InChIKeyUTZCOLDWNJRQRE-UHFFFAOYSA-N
XLogP1.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-sulfanylidenebutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-2-methylpropanenitrile
CID 10129896
2-cyanopropan-2-yl 2,2,2-trifluoroethanedithioate
CID 58759112
ethane;2-hydroxy-2-methylpropanenitrile
CID 164588960
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CID 10285802
2-(2-fluoropropan-2-yl)-2-hydroxypropanedinitrile
CID 10796849
N-[(2-cyano-2-methylpropanoyl)amino]formamide
CID 130628791
2-(1-iminoprop-1-en-2-yl)-2-methylpropanedinitrile
CID 157299809
2,2-difluoro-3-oxobutanenitrile
CID 141364728
2-(ethylamino)-6,6,6-trifluoro-2-methylhexanenitrile
CID 116535435
2-fluoro-2-methylpropane;bis(2-methylpropane);2-methylprop-1-ene
CID 157176532
2,2-difluoropropane;bis(2-methylpropane);bis(2-methylprop-1-ene)
CID 160802962
2-hydroxy-2-methylpropanenitrile;trimethylsilane
CID 174744740

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-sulfanylidenebutanenitrile?
The IUPAC name of 2,2-dimethyl-3-sulfanylidenebutanenitrile (CID 154411588) is 2,2-dimethyl-3-sulfanylidenebutanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-sulfanylidenebutanenitrile?
The canonical SMILES for 2,2-dimethyl-3-sulfanylidenebutanenitrile is CC(=S)C(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-sulfanylidenebutanenitrile?
The InChIKey is UTZCOLDWNJRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5(8)6(2,3)4-7/h1-3H3.
What are the key properties of 2,2-dimethyl-3-sulfanylidenebutanenitrile?
2,2-dimethyl-3-sulfanylidenebutanenitrile has a molecular weight of 127.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-sulfanylidenebutanenitrile is sourced from PubChem (CID 154411588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).