2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride

C21H30ClNS2 — CID 13484

IUPAC2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
SMILESCCCCSc1ccc(C(SCC[NH+](C)C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H29NS2.ClH/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18;/h6-14,21H,4-5,15-17H2,1-3H3;1H
InChIKeyIQCZDPRPOLRNQX-UHFFFAOYSA-N
MW396.07 g/mol
LogP1.55
Rot. Bonds10

About 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride

2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride (PubChem CID 13484) has the molecular formula C21H30ClNS2 and a molecular weight of 396.07 g/mol. Its IUPAC name is 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
PubChem CID13484
Molecular FormulaC21H30ClNS2
Molecular Weight396.07 g/mol
Exact Mass395.15
IUPAC Name2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
SMILESCCCCSc1ccc(C(SCC[NH+](C)C)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C21H29NS2.ClH/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18;/h6-14,21H,4-5,15-17H2,1-3H3;1H
InChIKeyIQCZDPRPOLRNQX-UHFFFAOYSA-N
XLogP1.55
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride?
The IUPAC name of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride (CID 13484) is 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride?
The canonical SMILES for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride is CCCCSc1ccc(C(SCC[NH+](C)C)c2ccccc2)cc1.[Cl-].
What is the InChIKey of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride?
The InChIKey is IQCZDPRPOLRNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NS2.ClH/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18;/h6-14,21H,4-5,15-17H2,1-3H3;1H.
What are the key properties of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride?
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride has a molecular weight of 396.07 g/mol, XLogP of 1.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride is sourced from PubChem (CID 13484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).