3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene

C14H16N2O2S2 — CID 139892758

IUPAC3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene
SMILESCCCCc1c(N=C=O)c(SC)cc(SC)c1N=C=O
InChIInChI=1S/C14H16N2O2S2/c1-4-5-6-10-13(15-8-17)11(19-2)7-12(20-3)14(10)16-9-18/h7H,4-6H2,1-3H3
InChIKeyVFJIWAOFCWBASX-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.41
Rot. Bonds7

About 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene

3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene (PubChem CID 139892758) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene.

Molecular Properties

Compound Name3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene
PubChem CID139892758
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene
SMILESCCCCc1c(N=C=O)c(SC)cc(SC)c1N=C=O
InChIInChI=1S/C14H16N2O2S2/c1-4-5-6-10-13(15-8-17)11(19-2)7-12(20-3)14(10)16-9-18/h7H,4-6H2,1-3H3
InChIKeyVFJIWAOFCWBASX-UHFFFAOYSA-N
XLogP4.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene?
The IUPAC name of 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene (CID 139892758) is 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene.
What is the SMILES notation for 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene?
The canonical SMILES for 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene is CCCCc1c(N=C=O)c(SC)cc(SC)c1N=C=O.
What is the InChIKey of 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene?
The InChIKey is VFJIWAOFCWBASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-4-5-6-10-13(15-8-17)11(19-2)7-12(20-3)14(10)16-9-18/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene?
3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene has a molecular weight of 308.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,4-diisocyanato-1,5-bis(methylsulfanyl)benzene is sourced from PubChem (CID 139892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).