2-methyl-3-(thian-4-yl)propanenitrile

C9H15NS — CID 142227989

IUPAC2-methyl-3-(thian-4-yl)propanenitrile
SMILESCC(C#N)CC1CCSCC1
InChIInChI=1S/C9H15NS/c1-8(7-10)6-9-2-4-11-5-3-9/h8-9H,2-6H2,1H3
InChIKeyWNEGNLAKKBMHKR-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.68
Rot. Bonds2

About 2-methyl-3-(thian-4-yl)propanenitrile

2-methyl-3-(thian-4-yl)propanenitrile (PubChem CID 142227989) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-methyl-3-(thian-4-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(thian-4-yl)propanenitrile
PubChem CID142227989
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-methyl-3-(thian-4-yl)propanenitrile
SMILESCC(C#N)CC1CCSCC1
InChIInChI=1S/C9H15NS/c1-8(7-10)6-9-2-4-11-5-3-9/h8-9H,2-6H2,1H3
InChIKeyWNEGNLAKKBMHKR-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thian-4-yl)propanenitrile?
The IUPAC name of 2-methyl-3-(thian-4-yl)propanenitrile (CID 142227989) is 2-methyl-3-(thian-4-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-(thian-4-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-(thian-4-yl)propanenitrile is CC(C#N)CC1CCSCC1.
What is the InChIKey of 2-methyl-3-(thian-4-yl)propanenitrile?
The InChIKey is WNEGNLAKKBMHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-8(7-10)6-9-2-4-11-5-3-9/h8-9H,2-6H2,1H3.
What are the key properties of 2-methyl-3-(thian-4-yl)propanenitrile?
2-methyl-3-(thian-4-yl)propanenitrile has a molecular weight of 169.29 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thian-4-yl)propanenitrile is sourced from PubChem (CID 142227989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).