2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile

C9H12N2O2S2 — CID 82423476

IUPAC2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCCS(=O)(=O)Cc1ncc(CC#N)s1
InChIInChI=1S/C9H12N2O2S2/c1-2-5-15(12,13)7-9-11-6-8(14-9)3-4-10/h6H,2-3,5,7H2,1H3
InChIKeyHLNOSUKMSRGITP-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.53
Rot. Bonds5

About 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile

2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82423476) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82423476
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCCCS(=O)(=O)Cc1ncc(CC#N)s1
InChIInChI=1S/C9H12N2O2S2/c1-2-5-15(12,13)7-9-11-6-8(14-9)3-4-10/h6H,2-3,5,7H2,1H3
InChIKeyHLNOSUKMSRGITP-UHFFFAOYSA-N
XLogP1.53
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82191047
2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82423477
N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423466
2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423229
2-methoxy-N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82423472
2-[5-(bromomethyl)-1,3-thiazol-2-yl]acetonitrile
CID 130153456
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82425110
2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82423092
2-ethylsulfonyl-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115684331
N-methyl-1-(2-propyl-1,3-thiazol-5-yl)methanamine
CID 61281146
N-methyl-1-[4-methyl-2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82193645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile (CID 82423476) is 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile is CCCS(=O)(=O)Cc1ncc(CC#N)s1.
What is the InChIKey of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is HLNOSUKMSRGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-2-5-15(12,13)7-9-11-6-8(14-9)3-4-10/h6H,2-3,5,7H2,1H3.
What are the key properties of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82423476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).