1,3-diisocyanatopropane-1-thiol

C5H6N2O2S — CID 57115896

IUPAC1,3-diisocyanatopropane-1-thiol
SMILESO=C=NCCC(S)N=C=O
InChIInChI=1S/C5H6N2O2S/c8-3-6-2-1-5(10)7-4-9/h5,10H,1-2H2
InChIKeySAPJPRZKKBPPGZ-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.30
Rot. Bonds4

About 1,3-diisocyanatopropane-1-thiol

1,3-diisocyanatopropane-1-thiol (PubChem CID 57115896) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 1,3-diisocyanatopropane-1-thiol.

Molecular Properties

Compound Name1,3-diisocyanatopropane-1-thiol
PubChem CID57115896
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name1,3-diisocyanatopropane-1-thiol
SMILESO=C=NCCC(S)N=C=O
InChIInChI=1S/C5H6N2O2S/c8-3-6-2-1-5(10)7-4-9/h5,10H,1-2H2
InChIKeySAPJPRZKKBPPGZ-UHFFFAOYSA-N
XLogP0.30
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diisocyanatopropane-1-thiol?
The IUPAC name of 1,3-diisocyanatopropane-1-thiol (CID 57115896) is 1,3-diisocyanatopropane-1-thiol.
What is the SMILES notation for 1,3-diisocyanatopropane-1-thiol?
The canonical SMILES for 1,3-diisocyanatopropane-1-thiol is O=C=NCCC(S)N=C=O.
What is the InChIKey of 1,3-diisocyanatopropane-1-thiol?
The InChIKey is SAPJPRZKKBPPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-3-6-2-1-5(10)7-4-9/h5,10H,1-2H2.
What are the key properties of 1,3-diisocyanatopropane-1-thiol?
1,3-diisocyanatopropane-1-thiol has a molecular weight of 158.18 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatopropane-1-thiol is sourced from PubChem (CID 57115896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).