1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine

C11H23NS5 — CID 166651199

IUPAC1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine
SMILESCSCCSCC(CSN1CC1)SCCSC
InChIInChI=1S/C11H23NS5/c1-13-5-7-15-9-11(16-8-6-14-2)10-17-12-3-4-12/h11H,3-10H2,1-2H3
InChIKeyDPUNBSQYWHFVHO-UHFFFAOYSA-N
MW329.65 g/mol
LogP3.51
Rot. Bonds12

About 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine

1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine (PubChem CID 166651199) has the molecular formula C11H23NS5 and a molecular weight of 329.65 g/mol. Its IUPAC name is 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine.

Molecular Properties

Compound Name1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine
PubChem CID166651199
Molecular FormulaC11H23NS5
Molecular Weight329.65 g/mol
Exact Mass329.04
IUPAC Name1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine
SMILESCSCCSCC(CSN1CC1)SCCSC
InChIInChI=1S/C11H23NS5/c1-13-5-7-15-9-11(16-8-6-14-2)10-17-12-3-4-12/h11H,3-10H2,1-2H3
InChIKeyDPUNBSQYWHFVHO-UHFFFAOYSA-N
XLogP3.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862
1-[2,3-bis[2-(2-sulfanylpropylsulfanyl)ethylsulfanyl]propylsulfanyl]propane-1-thiol
CID 90895816
2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol
CID 130663716
2-[2,3-bis(2-sulfanylethylsulfanyl)propylsulfanyl]ethane-1,1-diol
CID 141470064
1,4-bis(decylsulfanyl)piperazine
CID 163559724
2-[(2R)-1-[2-[(2S)-2-(2-hydroxyethylsulfanyl)-3-sulfanylpropyl]sulfanylethylsulfanyl]-3-sulfanylpropan-2-yl]sulfanylethanol
CID 150798859
1-(2-methylsulfanylethylsulfanyl)propane-1,2-diol
CID 88843555
3-(2-methylsulfanylethylsulfanyl)pentyl-propyldiazene
CID 57062232
2-(2-methylsulfanylethylsulfanyl)ethanol
CID 15150064
2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine
CID 155014526
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
(2S)-1-(azepan-1-yl)-3-butylsulfanylpropan-2-ol
CID 2255692

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine?
The IUPAC name of 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine (CID 166651199) is 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine.
What is the SMILES notation for 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine?
The canonical SMILES for 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine is CSCCSCC(CSN1CC1)SCCSC.
What is the InChIKey of 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine?
The InChIKey is DPUNBSQYWHFVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS5/c1-13-5-7-15-9-11(16-8-6-14-2)10-17-12-3-4-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine?
1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine has a molecular weight of 329.65 g/mol, XLogP of 3.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(2-methylsulfanylethylsulfanyl)propylsulfanyl]aziridine is sourced from PubChem (CID 166651199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).