2-(isothiocyanatomethyl)-1,3-dithiane

C6H9NS3 — CID 175473385

IUPAC2-(isothiocyanatomethyl)-1,3-dithiane
SMILESS=C=NCC1SCCCS1
InChIInChI=1S/C6H9NS3/c8-5-7-4-6-9-2-1-3-10-6/h6H,1-4H2
InChIKeyPYKYGVQENCSAIL-UHFFFAOYSA-N
MW191.35 g/mol
LogP2.29
Rot. Bonds2

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

2-(isothiocyanatomethyl)-1,3-dithiane (PubChem CID 175473385) has the molecular formula C6H9NS3 and a molecular weight of 191.35 g/mol. Its IUPAC name is 2-(isothiocyanatomethyl)-1,3-dithiane.

Molecular Properties

Compound Name2-(isothiocyanatomethyl)-1,3-dithiane
PubChem CID175473385
Molecular FormulaC6H9NS3
Molecular Weight191.35 g/mol
Exact Mass190.99
IUPAC Name2-(isothiocyanatomethyl)-1,3-dithiane
SMILESS=C=NCC1SCCCS1
InChIInChI=1S/C6H9NS3/c8-5-7-4-6-9-2-1-3-10-6/h6H,1-4H2
InChIKeyPYKYGVQENCSAIL-UHFFFAOYSA-N
XLogP2.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

2-(2-isothiocyanatoethyl)thiolane
CID 83670027
4-(isothiocyanatomethyl)thiane
CID 83670023
2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
2-(chloromethyl)-1,3-dithiane;methane
CID 158007481
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
1-(isothiocyanatomethyl)-2-methylcyclopentane
CID 107418936
2-(isothiocyanatomethyl)oxetane
CID 139532119
trans-(1R,2R)-1-ethyl-2-(isothiocyanatomethyl)cyclopropane
CID 131007840
2-(isocyanatomethylsulfanyl)-1,3-dithiane
CID 151279174
2-(2-methylbutyl)-1,3-dithiane
CID 19349487
2-nonyl-1,3-dithiane
CID 577314
2-(5-chloropentyl)-1,3-dithiane
CID 134895148

Frequently Asked Questions

What is the IUPAC name of 2-(isothiocyanatomethyl)-1,3-dithiane?
The IUPAC name of 2-(isothiocyanatomethyl)-1,3-dithiane (CID 175473385) is 2-(isothiocyanatomethyl)-1,3-dithiane.
What is the SMILES notation for 2-(isothiocyanatomethyl)-1,3-dithiane?
The canonical SMILES for 2-(isothiocyanatomethyl)-1,3-dithiane is S=C=NCC1SCCCS1.
What is the InChIKey of 2-(isothiocyanatomethyl)-1,3-dithiane?
The InChIKey is PYKYGVQENCSAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS3/c8-5-7-4-6-9-2-1-3-10-6/h6H,1-4H2.
What are the key properties of 2-(isothiocyanatomethyl)-1,3-dithiane?
2-(isothiocyanatomethyl)-1,3-dithiane has a molecular weight of 191.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isothiocyanatomethyl)-1,3-dithiane is sourced from PubChem (CID 175473385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).