2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile

C8H13NOS — CID 65496973

IUPAC2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCO)CC1
InChIInChI=1S/C8H13NOS/c9-4-3-8(1-2-8)7-11-6-5-10/h10H,1-3,5-7H2
InChIKeyXFRKUSMIAQCGMW-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.41
Rot. Bonds5

About 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile

2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile (PubChem CID 65496973) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile
PubChem CID65496973
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile
SMILESN#CCC1(CSCCO)CC1
InChIInChI=1S/C8H13NOS/c9-4-3-8(1-2-8)7-11-6-5-10/h10H,1-3,5-7H2
InChIKeyXFRKUSMIAQCGMW-UHFFFAOYSA-N
XLogP1.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile (CID 65496973) is 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile is N#CCC1(CSCCO)CC1.
What is the InChIKey of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile?
The InChIKey is XFRKUSMIAQCGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c9-4-3-8(1-2-8)7-11-6-5-10/h10H,1-3,5-7H2.
What are the key properties of 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile?
2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile has a molecular weight of 171.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethylsulfanylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 65496973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).