thiolane isocyanate

C5H8NOS- — CID 21325791

IUPACthiolane isocyanate
SMILESC1CCSC1.[N-]=C=O
InChIInChI=1S/C4H8S.CNO/c1-2-4-5-3-1;2-1-3/h1-4H2;/q;-1
InChIKeyCCIQCTYZWZGMEE-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.40
Rot. Bonds

About thiolane isocyanate

thiolane isocyanate (PubChem CID 21325791) has the molecular formula C5H8NOS- and a molecular weight of 130.19 g/mol. Its IUPAC name is thiolane isocyanate.

Molecular Properties

Compound Namethiolane isocyanate
PubChem CID21325791
Molecular FormulaC5H8NOS-
Molecular Weight130.19 g/mol
Exact Mass130.03
IUPAC Namethiolane isocyanate
SMILESC1CCSC1.[N-]=C=O
InChIInChI=1S/C4H8S.CNO/c1-2-4-5-3-1;2-1-3/h1-4H2;/q;-1
InChIKeyCCIQCTYZWZGMEE-UHFFFAOYSA-N
XLogP1.40
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methylimino(oxo)methane;thiolane
CID 174547179
thiane
CID 70180368
thiacyclotridecane
CID 12543972
gold;thiolane
CID 87289980
thiacyclononacosane
CID 68502335
cyclooctane triisocyanate
CID 23117290
dioxotitanium;thiolane
CID 174292594
CID 175695265
CID 175695265
thiane;thietane;thiirane;thiolane
CID 161072943
azane;thiane
CID 175911384
1,5-dithiocane
CID 5259509
thiohydroxylamine;thiolane
CID 164525023

Frequently Asked Questions

What is the IUPAC name of thiolane isocyanate?
The IUPAC name of thiolane isocyanate (CID 21325791) is thiolane isocyanate.
What is the SMILES notation for thiolane isocyanate?
The canonical SMILES for thiolane isocyanate is C1CCSC1.[N-]=C=O.
What is the InChIKey of thiolane isocyanate?
The InChIKey is CCIQCTYZWZGMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S.CNO/c1-2-4-5-3-1;2-1-3/h1-4H2;/q;-1.
What are the key properties of thiolane isocyanate?
thiolane isocyanate has a molecular weight of 130.19 g/mol, XLogP of 1.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiolane isocyanate is sourced from PubChem (CID 21325791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).