5-(1-sulfanylethoxy)pentanenitrile

C7H13NOS — CID 155484978

IUPAC5-(1-sulfanylethoxy)pentanenitrile
SMILESCC(S)OCCCCC#N
InChIInChI=1S/C7H13NOS/c1-7(10)9-6-4-2-3-5-8/h7,10H,2-4,6H2,1H3
InChIKeyULUGMUSSFZTMHS-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.97
Rot. Bonds5

About 5-(1-sulfanylethoxy)pentanenitrile

5-(1-sulfanylethoxy)pentanenitrile (PubChem CID 155484978) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 5-(1-sulfanylethoxy)pentanenitrile.

Molecular Properties

Compound Name5-(1-sulfanylethoxy)pentanenitrile
PubChem CID155484978
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name5-(1-sulfanylethoxy)pentanenitrile
SMILESCC(S)OCCCCC#N
InChIInChI=1S/C7H13NOS/c1-7(10)9-6-4-2-3-5-8/h7,10H,2-4,6H2,1H3
InChIKeyULUGMUSSFZTMHS-UHFFFAOYSA-N
XLogP1.97
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-sulfanylethoxy)pentanenitrile?
The IUPAC name of 5-(1-sulfanylethoxy)pentanenitrile (CID 155484978) is 5-(1-sulfanylethoxy)pentanenitrile.
What is the SMILES notation for 5-(1-sulfanylethoxy)pentanenitrile?
The canonical SMILES for 5-(1-sulfanylethoxy)pentanenitrile is CC(S)OCCCCC#N.
What is the InChIKey of 5-(1-sulfanylethoxy)pentanenitrile?
The InChIKey is ULUGMUSSFZTMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-7(10)9-6-4-2-3-5-8/h7,10H,2-4,6H2,1H3.
What are the key properties of 5-(1-sulfanylethoxy)pentanenitrile?
5-(1-sulfanylethoxy)pentanenitrile has a molecular weight of 159.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-sulfanylethoxy)pentanenitrile is sourced from PubChem (CID 155484978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).