2-pentylsulfanylcarbothioylsulfanylacetonitrile

C8H13NS3 — CID 23350143

IUPAC2-pentylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCCSC(=S)SCC#N
InChIInChI=1S/C8H13NS3/c1-2-3-4-6-11-8(10)12-7-5-9/h2-4,6-7H2,1H3
InChIKeyTYVQVRVAHZOKLT-UHFFFAOYSA-N
MW219.40 g/mol
LogP3.45
Rot. Bonds5

About 2-pentylsulfanylcarbothioylsulfanylacetonitrile

2-pentylsulfanylcarbothioylsulfanylacetonitrile (PubChem CID 23350143) has the molecular formula C8H13NS3 and a molecular weight of 219.40 g/mol. Its IUPAC name is 2-pentylsulfanylcarbothioylsulfanylacetonitrile.

Molecular Properties

Compound Name2-pentylsulfanylcarbothioylsulfanylacetonitrile
PubChem CID23350143
Molecular FormulaC8H13NS3
Molecular Weight219.40 g/mol
Exact Mass219.02
IUPAC Name2-pentylsulfanylcarbothioylsulfanylacetonitrile
SMILESCCCCCSC(=S)SCC#N
InChIInChI=1S/C8H13NS3/c1-2-3-4-6-11-8(10)12-7-5-9/h2-4,6-7H2,1H3
InChIKeyTYVQVRVAHZOKLT-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanylcarbothioylsulfanylacetonitrile?
The IUPAC name of 2-pentylsulfanylcarbothioylsulfanylacetonitrile (CID 23350143) is 2-pentylsulfanylcarbothioylsulfanylacetonitrile.
What is the SMILES notation for 2-pentylsulfanylcarbothioylsulfanylacetonitrile?
The canonical SMILES for 2-pentylsulfanylcarbothioylsulfanylacetonitrile is CCCCCSC(=S)SCC#N.
What is the InChIKey of 2-pentylsulfanylcarbothioylsulfanylacetonitrile?
The InChIKey is TYVQVRVAHZOKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS3/c1-2-3-4-6-11-8(10)12-7-5-9/h2-4,6-7H2,1H3.
What are the key properties of 2-pentylsulfanylcarbothioylsulfanylacetonitrile?
2-pentylsulfanylcarbothioylsulfanylacetonitrile has a molecular weight of 219.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanylcarbothioylsulfanylacetonitrile is sourced from PubChem (CID 23350143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).