2-[4-(methylamino)thian-4-yl]acetonitrile

C8H14N2S — CID 10797254

IUPAC2-[4-(methylamino)thian-4-yl]acetonitrile
SMILESCNC1(CC#N)CCSCC1
InChIInChI=1S/C8H14N2S/c1-10-8(2-5-9)3-6-11-7-4-8/h10H,2-4,6-7H2,1H3
InChIKeyJUJDCTOBHGXBPD-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.39
Rot. Bonds2

About 2-[4-(methylamino)thian-4-yl]acetonitrile

2-[4-(methylamino)thian-4-yl]acetonitrile (PubChem CID 10797254) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-[4-(methylamino)thian-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(methylamino)thian-4-yl]acetonitrile
PubChem CID10797254
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-[4-(methylamino)thian-4-yl]acetonitrile
SMILESCNC1(CC#N)CCSCC1
InChIInChI=1S/C8H14N2S/c1-10-8(2-5-9)3-6-11-7-4-8/h10H,2-4,6-7H2,1H3
InChIKeyJUJDCTOBHGXBPD-UHFFFAOYSA-N
XLogP1.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)thian-4-yl]acetonitrile?
The IUPAC name of 2-[4-(methylamino)thian-4-yl]acetonitrile (CID 10797254) is 2-[4-(methylamino)thian-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(methylamino)thian-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(methylamino)thian-4-yl]acetonitrile is CNC1(CC#N)CCSCC1.
What is the InChIKey of 2-[4-(methylamino)thian-4-yl]acetonitrile?
The InChIKey is JUJDCTOBHGXBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-10-8(2-5-9)3-6-11-7-4-8/h10H,2-4,6-7H2,1H3.
What are the key properties of 2-[4-(methylamino)thian-4-yl]acetonitrile?
2-[4-(methylamino)thian-4-yl]acetonitrile has a molecular weight of 170.28 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)thian-4-yl]acetonitrile is sourced from PubChem (CID 10797254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).