2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

C21H29NS2 — CID 76959959

IUPAC2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NS2/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/t21-/m0/s1
InChIKeyIZLPZXSZLLELBJ-NRFANRHFSA-N
MW359.60 g/mol
LogP5.96
Rot. Bonds10

About 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 76959959) has the molecular formula C21H29NS2 and a molecular weight of 359.60 g/mol. Its IUPAC name is 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
PubChem CID76959959
Molecular FormulaC21H29NS2
Molecular Weight359.60 g/mol
Exact Mass359.17
IUPAC Name2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NS2/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/t21-/m0/s1
InChIKeyIZLPZXSZLLELBJ-NRFANRHFSA-N
XLogP5.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 117068980
2-[(4-ethylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
CID 3028321
2-benzhydrylsulfanyl-N,N-dimethylethanamine
CID 3028320
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 174806038
4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine
CID 154362677
1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene
CID 121386970
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
N,N-dimethyl-2-(4-pentylsulfanylphenoxy)ethanamine
CID 122580335
N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 118584851
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
nickel;octylsulfanylbenzene
CID 157277722
2-(4-butylsulfanylphenyl)propan-1-ol
CID 57315004

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (CID 76959959) is 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is CCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is IZLPZXSZLLELBJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29NS2/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/t21-/m0/s1.
What are the key properties of 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 359.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 76959959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).