1,6-diisocyanatohexane-2,2,4-trithiol

C8H12N2O2S3 — CID 151294341

IUPAC1,6-diisocyanatohexane-2,2,4-trithiol
SMILESO=C=NCCC(S)CC(S)(S)CN=C=O
InChIInChI=1S/C8H12N2O2S3/c11-5-9-2-1-7(13)3-8(14,15)4-10-6-12/h7,13-15H,1-4H2
InChIKeyOBBVDOCHHDVYEA-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.29
Rot. Bonds7

About 1,6-diisocyanatohexane-2,2,4-trithiol

1,6-diisocyanatohexane-2,2,4-trithiol (PubChem CID 151294341) has the molecular formula C8H12N2O2S3 and a molecular weight of 264.40 g/mol. Its IUPAC name is 1,6-diisocyanatohexane-2,2,4-trithiol.

Molecular Properties

Compound Name1,6-diisocyanatohexane-2,2,4-trithiol
PubChem CID151294341
Molecular FormulaC8H12N2O2S3
Molecular Weight264.40 g/mol
Exact Mass264.01
IUPAC Name1,6-diisocyanatohexane-2,2,4-trithiol
SMILESO=C=NCCC(S)CC(S)(S)CN=C=O
InChIInChI=1S/C8H12N2O2S3/c11-5-9-2-1-7(13)3-8(14,15)4-10-6-12/h7,13-15H,1-4H2
InChIKeyOBBVDOCHHDVYEA-UHFFFAOYSA-N
XLogP1.29
TPSA58.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diisocyanatopropane-1-thiol
CID 57115896
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,1-difluoro-4-isocyanatobutane
CID 84762409
1,3-diisocyanatobutane
CID 22019922
1,6-diisocyanato-5,6-dimethylheptane
CID 3033881
(5R)-1,6-diisocyanato-5,6-dimethylheptane
CID 98466871
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
1,8-diisocyanato-7,8-dimethylnonane
CID 89251457
1,2-diisocyanatoethane;hydrazine
CID 155127889
2,9-bis(2-isocyanatoethyl)decanedinitrile
CID 102249721
4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane-2,2,4-trithiol?
The IUPAC name of 1,6-diisocyanatohexane-2,2,4-trithiol (CID 151294341) is 1,6-diisocyanatohexane-2,2,4-trithiol.
What is the SMILES notation for 1,6-diisocyanatohexane-2,2,4-trithiol?
The canonical SMILES for 1,6-diisocyanatohexane-2,2,4-trithiol is O=C=NCCC(S)CC(S)(S)CN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane-2,2,4-trithiol?
The InChIKey is OBBVDOCHHDVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S3/c11-5-9-2-1-7(13)3-8(14,15)4-10-6-12/h7,13-15H,1-4H2.
What are the key properties of 1,6-diisocyanatohexane-2,2,4-trithiol?
1,6-diisocyanatohexane-2,2,4-trithiol has a molecular weight of 264.40 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane-2,2,4-trithiol is sourced from PubChem (CID 151294341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).