2-isothiocyanato-1-methylsulfanylbutane

C6H11NS2 — CID 91376684

IUPAC2-isothiocyanato-1-methylsulfanylbutane
SMILESCCC(CSC)N=C=S
InChIInChI=1S/C6H11NS2/c1-3-6(4-9-2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyHIARYUQSPGPPAV-UHFFFAOYSA-N
MW161.29 g/mol
LogP2.23
Rot. Bonds4

About 2-isothiocyanato-1-methylsulfanylbutane

2-isothiocyanato-1-methylsulfanylbutane (PubChem CID 91376684) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is 2-isothiocyanato-1-methylsulfanylbutane.

Molecular Properties

Compound Name2-isothiocyanato-1-methylsulfanylbutane
PubChem CID91376684
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Name2-isothiocyanato-1-methylsulfanylbutane
SMILESCCC(CSC)N=C=S
InChIInChI=1S/C6H11NS2/c1-3-6(4-9-2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyHIARYUQSPGPPAV-UHFFFAOYSA-N
XLogP2.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1-methylsulfanylbutane?
The IUPAC name of 2-isothiocyanato-1-methylsulfanylbutane (CID 91376684) is 2-isothiocyanato-1-methylsulfanylbutane.
What is the SMILES notation for 2-isothiocyanato-1-methylsulfanylbutane?
The canonical SMILES for 2-isothiocyanato-1-methylsulfanylbutane is CCC(CSC)N=C=S.
What is the InChIKey of 2-isothiocyanato-1-methylsulfanylbutane?
The InChIKey is HIARYUQSPGPPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS2/c1-3-6(4-9-2)7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 2-isothiocyanato-1-methylsulfanylbutane?
2-isothiocyanato-1-methylsulfanylbutane has a molecular weight of 161.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-methylsulfanylbutane is sourced from PubChem (CID 91376684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).