isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane

C6H12N2O2S3 — CID 172776504

IUPACisocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane
SMILESCSCSCSC.N=C=O.N=C=O
InChIInChI=1S/C4H10S3.2CHNO/c1-5-3-7-4-6-2;2*2-1-3/h3-4H2,1-2H3;2*2H
InChIKeyNQYCCQCYOUEKTJ-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.16
Rot. Bonds4

About isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane

isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane (PubChem CID 172776504) has the molecular formula C6H12N2O2S3 and a molecular weight of 240.37 g/mol. Its IUPAC name is isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane.

Molecular Properties

Compound Nameisocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane
PubChem CID172776504
Molecular FormulaC6H12N2O2S3
Molecular Weight240.37 g/mol
Exact Mass240.01
IUPAC Nameisocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane
SMILESCSCSCSC.N=C=O.N=C=O
InChIInChI=1S/C4H10S3.2CHNO/c1-5-3-7-4-6-2;2*2-1-3/h3-4H2,1-2H3;2*2H
InChIKeyNQYCCQCYOUEKTJ-UHFFFAOYSA-N
XLogP2.16
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane?
The IUPAC name of isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane (CID 172776504) is isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane.
What is the SMILES notation for isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane?
The canonical SMILES for isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane is CSCSCSC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane?
The InChIKey is NQYCCQCYOUEKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10S3.2CHNO/c1-5-3-7-4-6-2;2*2-1-3/h3-4H2,1-2H3;2*2H.
What are the key properties of isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane?
isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane has a molecular weight of 240.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methylsulfanyl(methylsulfanylmethylsulfanyl)methane is sourced from PubChem (CID 172776504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).