2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile

C10H13N3S3 — CID 122418852

IUPAC2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
SMILESN#CCSCC(CSCC#N)CSCC#N
InChIInChI=1S/C10H13N3S3/c11-1-4-14-7-10(8-15-5-2-12)9-16-6-3-13/h10H,4-9H2
InChIKeyNIPBDVKMTZNBIO-UHFFFAOYSA-N
MW271.44 g/mol
LogP2.37
Rot. Bonds9

About 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile

2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile (PubChem CID 122418852) has the molecular formula C10H13N3S3 and a molecular weight of 271.44 g/mol. Its IUPAC name is 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
PubChem CID122418852
Molecular FormulaC10H13N3S3
Molecular Weight271.44 g/mol
Exact Mass271.03
IUPAC Name2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
SMILESN#CCSCC(CSCC#N)CSCC#N
InChIInChI=1S/C10H13N3S3/c11-1-4-14-7-10(8-15-5-2-12)9-16-6-3-13/h10H,4-9H2
InChIKeyNIPBDVKMTZNBIO-UHFFFAOYSA-N
XLogP2.37
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile?
The IUPAC name of 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile (CID 122418852) is 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile?
The canonical SMILES for 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile is N#CCSCC(CSCC#N)CSCC#N.
What is the InChIKey of 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile?
The InChIKey is NIPBDVKMTZNBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S3/c11-1-4-14-7-10(8-15-5-2-12)9-16-6-3-13/h10H,4-9H2.
What are the key properties of 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile?
2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile has a molecular weight of 271.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile is sourced from PubChem (CID 122418852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).