2-(isocyanatomethylsulfanyl)-1,3-dithiane

C6H9NOS3 — CID 151279174

IUPAC2-(isocyanatomethylsulfanyl)-1,3-dithiane
SMILESO=C=NCSC1SCCCS1
InChIInChI=1S/C6H9NOS3/c8-4-7-5-11-6-9-2-1-3-10-6/h6H,1-3,5H2
InChIKeyNXZUAOCVIGNMLB-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.17
Rot. Bonds3

About 2-(isocyanatomethylsulfanyl)-1,3-dithiane

2-(isocyanatomethylsulfanyl)-1,3-dithiane (PubChem CID 151279174) has the molecular formula C6H9NOS3 and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-(isocyanatomethylsulfanyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(isocyanatomethylsulfanyl)-1,3-dithiane
PubChem CID151279174
Molecular FormulaC6H9NOS3
Molecular Weight207.34 g/mol
Exact Mass206.98
IUPAC Name2-(isocyanatomethylsulfanyl)-1,3-dithiane
SMILESO=C=NCSC1SCCCS1
InChIInChI=1S/C6H9NOS3/c8-4-7-5-11-6-9-2-1-3-10-6/h6H,1-3,5H2
InChIKeyNXZUAOCVIGNMLB-UHFFFAOYSA-N
XLogP2.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(isocyanatomethylsulfanyl)-1,3-dithiane?
The IUPAC name of 2-(isocyanatomethylsulfanyl)-1,3-dithiane (CID 151279174) is 2-(isocyanatomethylsulfanyl)-1,3-dithiane.
What is the SMILES notation for 2-(isocyanatomethylsulfanyl)-1,3-dithiane?
The canonical SMILES for 2-(isocyanatomethylsulfanyl)-1,3-dithiane is O=C=NCSC1SCCCS1.
What is the InChIKey of 2-(isocyanatomethylsulfanyl)-1,3-dithiane?
The InChIKey is NXZUAOCVIGNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS3/c8-4-7-5-11-6-9-2-1-3-10-6/h6H,1-3,5H2.
What are the key properties of 2-(isocyanatomethylsulfanyl)-1,3-dithiane?
2-(isocyanatomethylsulfanyl)-1,3-dithiane has a molecular weight of 207.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethylsulfanyl)-1,3-dithiane is sourced from PubChem (CID 151279174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).