2-(1,3-dithiolan-4-yl)acetonitrile

C5H7NS2 — CID 173283012

IUPAC2-(1,3-dithiolan-4-yl)acetonitrile
SMILESN#CCC1CSCS1
InChIInChI=1S/C5H7NS2/c6-2-1-5-3-7-4-8-5/h5H,1,3-4H2
InChIKeyZSMKHMXJXNCSEE-UHFFFAOYSA-N
MW145.25 g/mol
LogP1.71
Rot. Bonds1

About 2-(1,3-dithiolan-4-yl)acetonitrile

2-(1,3-dithiolan-4-yl)acetonitrile (PubChem CID 173283012) has the molecular formula C5H7NS2 and a molecular weight of 145.25 g/mol. Its IUPAC name is 2-(1,3-dithiolan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dithiolan-4-yl)acetonitrile
PubChem CID173283012
Molecular FormulaC5H7NS2
Molecular Weight145.25 g/mol
Exact Mass145.00
IUPAC Name2-(1,3-dithiolan-4-yl)acetonitrile
SMILESN#CCC1CSCS1
InChIInChI=1S/C5H7NS2/c6-2-1-5-3-7-4-8-5/h5H,1,3-4H2
InChIKeyZSMKHMXJXNCSEE-UHFFFAOYSA-N
XLogP1.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dithiolan-4-amine
CID 87304051
4-pentyl-1,3-dithiolane
CID 174302072
2-(4-propylthian-2-yl)acetonitrile
CID 83980384
2-(1,3-oxathiolan-2-yl)acetonitrile
CID 178200124
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
CID 22670176
S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
CID 22670182
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-(2-bromocyclopropyl)acetonitrile
CID 141343888
2-cycloundecylacetonitrile
CID 89159933
2-(3,3-diethylcyclobutyl)acetonitrile
CID 70345982
2-pyrrolidin-2-ylacetonitrile
CID 12896132
tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
CID 84801664

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-4-yl)acetonitrile?
The IUPAC name of 2-(1,3-dithiolan-4-yl)acetonitrile (CID 173283012) is 2-(1,3-dithiolan-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-dithiolan-4-yl)acetonitrile?
The canonical SMILES for 2-(1,3-dithiolan-4-yl)acetonitrile is N#CCC1CSCS1.
What is the InChIKey of 2-(1,3-dithiolan-4-yl)acetonitrile?
The InChIKey is ZSMKHMXJXNCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS2/c6-2-1-5-3-7-4-8-5/h5H,1,3-4H2.
What are the key properties of 2-(1,3-dithiolan-4-yl)acetonitrile?
2-(1,3-dithiolan-4-yl)acetonitrile has a molecular weight of 145.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-4-yl)acetonitrile is sourced from PubChem (CID 173283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).