3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride

C9H12Cl2N2O2S — CID 174611336

IUPAC3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride
SMILESCCCCCc1nc2cc-2n1.O=S(=O)(Cl)Cl
InChIInChI=1S/C9H12N2.Cl2O2S/c1-2-3-4-5-9-10-7-6-8(7)11-9;1-5(2,3)4/h6H,2-5H2,1H3;
InChIKeyPRWUXPCTJSRKLI-UHFFFAOYSA-N
MW283.18 g/mol
LogP2.90
Rot. Bonds4

About 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride

3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride (PubChem CID 174611336) has the molecular formula C9H12Cl2N2O2S and a molecular weight of 283.18 g/mol. Its IUPAC name is 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride.

Molecular Properties

Compound Name3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride
PubChem CID174611336
Molecular FormulaC9H12Cl2N2O2S
Molecular Weight283.18 g/mol
Exact Mass282.00
IUPAC Name3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride
SMILESCCCCCc1nc2cc-2n1.O=S(=O)(Cl)Cl
InChIInChI=1S/C9H12N2.Cl2O2S/c1-2-3-4-5-9-10-7-6-8(7)11-9;1-5(2,3)4/h6H,2-5H2,1H3;
InChIKeyPRWUXPCTJSRKLI-UHFFFAOYSA-N
XLogP2.90
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 91010912
2-butyl-4,6-didodecylpyrimidine
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CID 91505211
2,4-bis(chloromethyl)-6-pentyl-1,3,5-triazine
CID 69095431
4,6-di(octacosyl)-2-propylpyrimidine
CID 91419921
2,4-didecyl-6-ethyl-1,3,5-triazine
CID 123764095
2,4-dimethyl-6-pentyl-1,3,5-triazine
CID 15211759
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
2-methyl-4,6-di(undecyl)-1,3,5-triazine
CID 66935894
2-methyl-4,6-di(octacosyl)-1,3,5-triazine
CID 66935655
5-hexyl-1H-1,2,4-triazole-3-sulfonyl chloride
CID 114754388
6-octadecyl-1,3,5-triazine-2,4-diamine
CID 154108733

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride?
The IUPAC name of 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride (CID 174611336) is 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride.
What is the SMILES notation for 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride?
The canonical SMILES for 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride is CCCCCc1nc2cc-2n1.O=S(=O)(Cl)Cl.
What is the InChIKey of 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride?
The InChIKey is PRWUXPCTJSRKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.Cl2O2S/c1-2-3-4-5-9-10-7-6-8(7)11-9;1-5(2,3)4/h6H,2-5H2,1H3;.
What are the key properties of 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride?
3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride has a molecular weight of 283.18 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-2,4-diazabicyclo[3.1.0]hexa-1(6),2,4-triene;sulfuryl dichloride is sourced from PubChem (CID 174611336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).