2-methyl-4-(thian-4-yl)butanenitrile

C10H17NS — CID 142227895

IUPAC2-methyl-4-(thian-4-yl)butanenitrile
SMILESCC(C#N)CCC1CCSCC1
InChIInChI=1S/C10H17NS/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-7H2,1H3
InChIKeyFOPQDMARKOZLJF-UHFFFAOYSA-N
MW183.32 g/mol
LogP3.07
Rot. Bonds3

About 2-methyl-4-(thian-4-yl)butanenitrile

2-methyl-4-(thian-4-yl)butanenitrile (PubChem CID 142227895) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-methyl-4-(thian-4-yl)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(thian-4-yl)butanenitrile
PubChem CID142227895
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-methyl-4-(thian-4-yl)butanenitrile
SMILESCC(C#N)CCC1CCSCC1
InChIInChI=1S/C10H17NS/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-7H2,1H3
InChIKeyFOPQDMARKOZLJF-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thian-4-yl)butanenitrile?
The IUPAC name of 2-methyl-4-(thian-4-yl)butanenitrile (CID 142227895) is 2-methyl-4-(thian-4-yl)butanenitrile.
What is the SMILES notation for 2-methyl-4-(thian-4-yl)butanenitrile?
The canonical SMILES for 2-methyl-4-(thian-4-yl)butanenitrile is CC(C#N)CCC1CCSCC1.
What is the InChIKey of 2-methyl-4-(thian-4-yl)butanenitrile?
The InChIKey is FOPQDMARKOZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-7H2,1H3.
What are the key properties of 2-methyl-4-(thian-4-yl)butanenitrile?
2-methyl-4-(thian-4-yl)butanenitrile has a molecular weight of 183.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thian-4-yl)butanenitrile is sourced from PubChem (CID 142227895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).