2-(1-methylsulfanylcyclopropyl)acetonitrile

C6H9NS — CID 175270750

IUPAC2-(1-methylsulfanylcyclopropyl)acetonitrile
SMILESCSC1(CC#N)CC1
InChIInChI=1S/C6H9NS/c1-8-6(2-3-6)4-5-7/h2-4H2,1H3
InChIKeyKIVHWZJWQBOVND-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.80
Rot. Bonds2

About 2-(1-methylsulfanylcyclopropyl)acetonitrile

2-(1-methylsulfanylcyclopropyl)acetonitrile (PubChem CID 175270750) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-(1-methylsulfanylcyclopropyl)acetonitrile.

Molecular Properties

Compound Name2-(1-methylsulfanylcyclopropyl)acetonitrile
PubChem CID175270750
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-(1-methylsulfanylcyclopropyl)acetonitrile
SMILESCSC1(CC#N)CC1
InChIInChI=1S/C6H9NS/c1-8-6(2-3-6)4-5-7/h2-4H2,1H3
InChIKeyKIVHWZJWQBOVND-UHFFFAOYSA-N
XLogP1.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylcyclopropyl)acetonitrile?
The IUPAC name of 2-(1-methylsulfanylcyclopropyl)acetonitrile (CID 175270750) is 2-(1-methylsulfanylcyclopropyl)acetonitrile.
What is the SMILES notation for 2-(1-methylsulfanylcyclopropyl)acetonitrile?
The canonical SMILES for 2-(1-methylsulfanylcyclopropyl)acetonitrile is CSC1(CC#N)CC1.
What is the InChIKey of 2-(1-methylsulfanylcyclopropyl)acetonitrile?
The InChIKey is KIVHWZJWQBOVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-8-6(2-3-6)4-5-7/h2-4H2,1H3.
What are the key properties of 2-(1-methylsulfanylcyclopropyl)acetonitrile?
2-(1-methylsulfanylcyclopropyl)acetonitrile has a molecular weight of 127.21 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylcyclopropyl)acetonitrile is sourced from PubChem (CID 175270750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).