1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole

C14H22N4S3 — CID 139533873

IUPAC1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole
SMILESCC(SCCSCCSCCn1ccnc1)n1ccnc1
InChIInChI=1S/C14H22N4S3/c1-14(18-5-3-16-13-18)21-11-10-20-9-8-19-7-6-17-4-2-15-12-17/h2-5,12-14H,6-11H2,1H3
InChIKeyIRSWSSLBZXCQEK-UHFFFAOYSA-N
MW342.56 g/mol
LogP3.50
Rot. Bonds11

About 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole

1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole (PubChem CID 139533873) has the molecular formula C14H22N4S3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole.

Molecular Properties

Compound Name1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole
PubChem CID139533873
Molecular FormulaC14H22N4S3
Molecular Weight342.56 g/mol
Exact Mass342.10
IUPAC Name1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole
SMILESCC(SCCSCCSCCn1ccnc1)n1ccnc1
InChIInChI=1S/C14H22N4S3/c1-14(18-5-3-16-13-18)21-11-10-20-9-8-19-7-6-17-4-2-15-12-17/h2-5,12-14H,6-11H2,1H3
InChIKeyIRSWSSLBZXCQEK-UHFFFAOYSA-N
XLogP3.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66234833
1-(5-imidazol-1-ylpentan-2-yl)imidazole
CID 174937181
1-(2-imidazol-1-ylethylsulfanyl)butan-2-amine
CID 66229167
methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
CID 66114397
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
CID 79142713
2-(3-imidazol-1-ylpropylsulfanyl)ethanol
CID 61492872
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
2-[2-imidazol-1-ylethylsulfanylmethyl(methyl)amino]acetic acid
CID 66975197
sodium;1-butylimidazole;bromide
CID 175480877
1-(3,6-dimethylheptyl)imidazole
CID 143241697
1-(7-methyloctyl)imidazole
CID 59001100
1-[3-(2-imidazol-1-ylethylsulfanyl)phenyl]-N-methylethanamine
CID 64665054

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole?
The IUPAC name of 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole (CID 139533873) is 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole.
What is the SMILES notation for 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole?
The canonical SMILES for 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole is CC(SCCSCCSCCn1ccnc1)n1ccnc1.
What is the InChIKey of 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole?
The InChIKey is IRSWSSLBZXCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S3/c1-14(18-5-3-16-13-18)21-11-10-20-9-8-19-7-6-17-4-2-15-12-17/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole?
1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole has a molecular weight of 342.56 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[2-(2-imidazol-1-ylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl]imidazole is sourced from PubChem (CID 139533873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).