2-(hydroxymethylsulfanyl)acetonitrile

C3H5NOS — CID 22743812

IUPAC2-(hydroxymethylsulfanyl)acetonitrile
SMILESN#CCSCO
InChIInChI=1S/C3H5NOS/c4-1-2-6-3-5/h5H,2-3H2
InChIKeyCXBXPRMKKULMAN-UHFFFAOYSA-N
MW103.15 g/mol
LogP0.19
Rot. Bonds2

About 2-(hydroxymethylsulfanyl)acetonitrile

2-(hydroxymethylsulfanyl)acetonitrile (PubChem CID 22743812) has the molecular formula C3H5NOS and a molecular weight of 103.15 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)acetonitrile
PubChem CID22743812
Molecular FormulaC3H5NOS
Molecular Weight103.15 g/mol
Exact Mass103.01
IUPAC Name2-(hydroxymethylsulfanyl)acetonitrile
SMILESN#CCSCO
InChIInChI=1S/C3H5NOS/c4-1-2-6-3-5/h5H,2-3H2
InChIKeyCXBXPRMKKULMAN-UHFFFAOYSA-N
XLogP0.19
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.15
LogP ≤ 50.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanyl)acetonitrile?
The IUPAC name of 2-(hydroxymethylsulfanyl)acetonitrile (CID 22743812) is 2-(hydroxymethylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)acetonitrile?
The canonical SMILES for 2-(hydroxymethylsulfanyl)acetonitrile is N#CCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)acetonitrile?
The InChIKey is CXBXPRMKKULMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NOS/c4-1-2-6-3-5/h5H,2-3H2.
What are the key properties of 2-(hydroxymethylsulfanyl)acetonitrile?
2-(hydroxymethylsulfanyl)acetonitrile has a molecular weight of 103.15 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)acetonitrile is sourced from PubChem (CID 22743812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).