2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile

C7H11NO2S — CID 58478657

IUPAC2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile
SMILESN#CCSCCC1OCCO1
InChIInChI=1S/C7H11NO2S/c8-2-6-11-5-1-7-9-3-4-10-7/h7H,1,3-6H2
InChIKeySUIRAIVOLNWDGG-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.01
Rot. Bonds4

About 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile

2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile (PubChem CID 58478657) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile
PubChem CID58478657
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile
SMILESN#CCSCCC1OCCO1
InChIInChI=1S/C7H11NO2S/c8-2-6-11-5-1-7-9-3-4-10-7/h7H,1,3-6H2
InChIKeySUIRAIVOLNWDGG-UHFFFAOYSA-N
XLogP1.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile (CID 58478657) is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile is N#CCSCCC1OCCO1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile?
The InChIKey is SUIRAIVOLNWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c8-2-6-11-5-1-7-9-3-4-10-7/h7H,1,3-6H2.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile?
2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile has a molecular weight of 173.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]acetonitrile is sourced from PubChem (CID 58478657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).