isothiocyanic acid;methane

C8H26N2S2 — CID 173005239

IUPACisothiocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=S.N=C=S
InChIInChI=1S/2CHNS.6CH4/c2*2-1-3;;;;;;/h2*2H;6*1H4
InChIKeyGWXILBGWBVJLCW-UHFFFAOYSA-N
MW214.44 g/mol
LogP5.15
Rot. Bonds

About isothiocyanic acid;methane

isothiocyanic acid;methane (PubChem CID 173005239) has the molecular formula C8H26N2S2 and a molecular weight of 214.44 g/mol. Its IUPAC name is isothiocyanic acid;methane.

Molecular Properties

Compound Nameisothiocyanic acid;methane
PubChem CID173005239
Molecular FormulaC8H26N2S2
Molecular Weight214.44 g/mol
Exact Mass214.15
IUPAC Nameisothiocyanic acid;methane
SMILESC.C.C.C.C.C.N=C=S.N=C=S
InChIInChI=1S/2CHNS.6CH4/c2*2-1-3;;;;;;/h2*2H;6*1H4
InChIKeyGWXILBGWBVJLCW-UHFFFAOYSA-N
XLogP5.15
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

carbanide;isothiocyanic acid;rhodium
CID 87872236
sodium;cobalt;hydride;isothiocyanic acid
CID 173129764
cyclopropane;isothiocyanic acid
CID 160696657
isothiocyanic acid;phosphoric acid
CID 87093486
isocyanic acid;isothiocyanic acid;1,3,5-triazine
CID 173352861
methanediimine;sulfur monoxide
CID 173434188
isocyanic acid;methane
CID 173240059
methanediimine
CID 161145332
isothiocyanic acid;methylcyclohexane
CID 87440349
isothiocyanic acid;methylcyclohexane
CID 87092956
isothiocyanic acid;toluene
CID 87226485
isocyanic acid;methane;hexahydrofluoride
CID 173057385

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;methane?
The IUPAC name of isothiocyanic acid;methane (CID 173005239) is isothiocyanic acid;methane.
What is the SMILES notation for isothiocyanic acid;methane?
The canonical SMILES for isothiocyanic acid;methane is C.C.C.C.C.C.N=C=S.N=C=S.
What is the InChIKey of isothiocyanic acid;methane?
The InChIKey is GWXILBGWBVJLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2CHNS.6CH4/c2*2-1-3;;;;;;/h2*2H;6*1H4.
What are the key properties of isothiocyanic acid;methane?
isothiocyanic acid;methane has a molecular weight of 214.44 g/mol, XLogP of 5.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;methane is sourced from PubChem (CID 173005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).