1,2-diisothiocyanatohexane

C8H12N2S2 — CID 154401997

IUPAC1,2-diisothiocyanatohexane
SMILESCCCCC(CN=C=S)N=C=S
InChIInChI=1S/C8H12N2S2/c1-2-3-4-8(10-7-12)5-9-6-11/h8H,2-5H2,1H3
InChIKeyISKKRMPDHBNDGG-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.75
Rot. Bonds6

About 1,2-diisothiocyanatohexane

1,2-diisothiocyanatohexane (PubChem CID 154401997) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 1,2-diisothiocyanatohexane.

Molecular Properties

Compound Name1,2-diisothiocyanatohexane
PubChem CID154401997
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name1,2-diisothiocyanatohexane
SMILESCCCCC(CN=C=S)N=C=S
InChIInChI=1S/C8H12N2S2/c1-2-3-4-8(10-7-12)5-9-6-11/h8H,2-5H2,1H3
InChIKeyISKKRMPDHBNDGG-UHFFFAOYSA-N
XLogP2.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.75
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

(3R)-3-(isothiocyanatomethyl)heptane
CID 7131100
2-bromo-1-isothiocyanatopentane
CID 175174970
5-isocyanatononane
CID 153403979
sodium;hydride;1-isothiocyanatododecane
CID 173360383
1-isothiocyanatopentane;λ2-stannane
CID 173286662
1-isothiocyanatotetracosane
CID 175827875
(7S)-1,7-diisocyanatoundecane
CID 89383286
1-isothiocyanatoundecylbenzene
CID 118524912
(2R)-1,2-dinitrosohexane
CID 118601800
2-isothiocyanato-1-(2-isothiocyanatobutyldisulfanyl)butane
CID 174875004
3-isothiocyanato-2-(tridecan-2-ylamino)propanoic acid
CID 169308289
3-(isothiocyanatomethyl)-2,4-dimethylpentane
CID 102906502

Frequently Asked Questions

What is the IUPAC name of 1,2-diisothiocyanatohexane?
The IUPAC name of 1,2-diisothiocyanatohexane (CID 154401997) is 1,2-diisothiocyanatohexane.
What is the SMILES notation for 1,2-diisothiocyanatohexane?
The canonical SMILES for 1,2-diisothiocyanatohexane is CCCCC(CN=C=S)N=C=S.
What is the InChIKey of 1,2-diisothiocyanatohexane?
The InChIKey is ISKKRMPDHBNDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-2-3-4-8(10-7-12)5-9-6-11/h8H,2-5H2,1H3.
What are the key properties of 1,2-diisothiocyanatohexane?
1,2-diisothiocyanatohexane has a molecular weight of 200.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisothiocyanatohexane is sourced from PubChem (CID 154401997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).