3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile

C9H12N2S2 — CID 43175246

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1nc(C)cs1
InChIInChI=1S/C9H12N2S2/c1-3-8(4-5-10)13-9-11-7(2)6-12-9/h6,8H,3-4H2,1-2H3
InChIKeyBBNCISACLCNTNY-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.24
Rot. Bonds4

About 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile

3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile (PubChem CID 43175246) has the molecular formula C9H12N2S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile
PubChem CID43175246
Molecular FormulaC9H12N2S2
Molecular Weight212.34 g/mol
Exact Mass212.04
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile
SMILESCCC(CC#N)Sc1nc(C)cs1
InChIInChI=1S/C9H12N2S2/c1-3-8(4-5-10)13-9-11-7(2)6-12-9/h6,8H,3-4H2,1-2H3
InChIKeyBBNCISACLCNTNY-UHFFFAOYSA-N
XLogP3.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile (CID 43175246) is 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile is CCC(CC#N)Sc1nc(C)cs1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile?
The InChIKey is BBNCISACLCNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S2/c1-3-8(4-5-10)13-9-11-7(2)6-12-9/h6,8H,3-4H2,1-2H3.
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile?
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile has a molecular weight of 212.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 43175246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).