acetonitrile;ethane-1,2-dithiol

C4H9NS2 — CID 174824763

IUPACacetonitrile;ethane-1,2-dithiol
SMILESCC#N.SCCS
InChIInChI=1S/C2H3N.C2H6S2/c1-2-3;3-1-2-4/h1H3;3-4H,1-2H2
InChIKeyIXPSSOBNUQUSNT-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.38
Rot. Bonds1

About acetonitrile;ethane-1,2-dithiol

acetonitrile;ethane-1,2-dithiol (PubChem CID 174824763) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is acetonitrile;ethane-1,2-dithiol.

Molecular Properties

Compound Nameacetonitrile;ethane-1,2-dithiol
PubChem CID174824763
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Nameacetonitrile;ethane-1,2-dithiol
SMILESCC#N.SCCS
InChIInChI=1S/C2H3N.C2H6S2/c1-2-3;3-1-2-4/h1H3;3-4H,1-2H2
InChIKeyIXPSSOBNUQUSNT-UHFFFAOYSA-N
XLogP1.38
TPSA23.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tris(acetonitrile);zirconium
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acetonitrile;molecular nitrogen
CID 142623537
ethane-1,2-dithiol
CID 87812323
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CID 173205533
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CID 174375808
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CID 22594519

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane-1,2-dithiol?
The IUPAC name of acetonitrile;ethane-1,2-dithiol (CID 174824763) is acetonitrile;ethane-1,2-dithiol.
What is the SMILES notation for acetonitrile;ethane-1,2-dithiol?
The canonical SMILES for acetonitrile;ethane-1,2-dithiol is CC#N.SCCS.
What is the InChIKey of acetonitrile;ethane-1,2-dithiol?
The InChIKey is IXPSSOBNUQUSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.C2H6S2/c1-2-3;3-1-2-4/h1H3;3-4H,1-2H2.
What are the key properties of acetonitrile;ethane-1,2-dithiol?
acetonitrile;ethane-1,2-dithiol has a molecular weight of 135.26 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane-1,2-dithiol is sourced from PubChem (CID 174824763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).