2-(2-isothiocyanatoethyl)thiolane

C7H11NS2 — CID 83670027

IUPAC2-(2-isothiocyanatoethyl)thiolane
SMILESS=C=NCCC1CCCS1
InChIInChI=1S/C7H11NS2/c9-6-8-4-3-7-2-1-5-10-7/h7H,1-5H2
InChIKeyRVVXLPVNQOCSBV-UHFFFAOYSA-N
MW173.31 g/mol
LogP2.37
Rot. Bonds3

About 2-(2-isothiocyanatoethyl)thiolane

2-(2-isothiocyanatoethyl)thiolane (PubChem CID 83670027) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 2-(2-isothiocyanatoethyl)thiolane.

Molecular Properties

Compound Name2-(2-isothiocyanatoethyl)thiolane
PubChem CID83670027
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name2-(2-isothiocyanatoethyl)thiolane
SMILESS=C=NCCC1CCCS1
InChIInChI=1S/C7H11NS2/c9-6-8-4-3-7-2-1-5-10-7/h7H,1-5H2
InChIKeyRVVXLPVNQOCSBV-UHFFFAOYSA-N
XLogP2.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.37
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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Related Compounds

2-(isothiocyanatomethyl)-1,3-dithiane
CID 175473385
2-(thiolan-2-yl)ethanamine;hydrochloride
CID 53423396
3-(thiolan-2-yl)propan-1-amine
CID 83479274
(2R)-2-ethylthiolane
CID 643409
3-(thiolan-2-yl)propanamide
CID 57258272
5-(thiolan-2-yl)pentan-2-one
CID 59028149
2-[2-(cyclohexylidenemethoxy)ethyl]thiolane
CID 176604098
(2S)-2-(cyclohexylmethyl)thiolane
CID 132938767
methyl(thiolan-2-ylmethyl)azanide
CID 155624688
2-(cyclooctylmethyl)thiolane
CID 163438638
1,1-dicyclopropyl-N-(thiolan-2-ylmethyl)methanamine
CID 80584362
2-dodecylthiane
CID 14420052

Frequently Asked Questions

What is the IUPAC name of 2-(2-isothiocyanatoethyl)thiolane?
The IUPAC name of 2-(2-isothiocyanatoethyl)thiolane (CID 83670027) is 2-(2-isothiocyanatoethyl)thiolane.
What is the SMILES notation for 2-(2-isothiocyanatoethyl)thiolane?
The canonical SMILES for 2-(2-isothiocyanatoethyl)thiolane is S=C=NCCC1CCCS1.
What is the InChIKey of 2-(2-isothiocyanatoethyl)thiolane?
The InChIKey is RVVXLPVNQOCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c9-6-8-4-3-7-2-1-5-10-7/h7H,1-5H2.
What are the key properties of 2-(2-isothiocyanatoethyl)thiolane?
2-(2-isothiocyanatoethyl)thiolane has a molecular weight of 173.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatoethyl)thiolane is sourced from PubChem (CID 83670027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).