[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)

C15H24AuNO2S2 — CID 59102068

IUPAC[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)
SMILESCCCCSC([S-])c1ccc(N(CCO)CCO)cc1.[Au+]
InChIInChI=1S/C15H25NO2S2.Au/c1-2-3-12-20-15(19)13-4-6-14(7-5-13)16(8-10-17)9-11-18;/h4-7,15,17-19H,2-3,8-12H2,1H3;/q;+1/p-1
InChIKeyJKJRCNYSSRZQGC-UHFFFAOYSA-M
MW511.46 g/mol
LogP2.55
Rot. Bonds10

About [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)

[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+) (PubChem CID 59102068) has the molecular formula C15H24AuNO2S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+).

Molecular Properties

Compound Name[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)
PubChem CID59102068
Molecular FormulaC15H24AuNO2S2
Molecular Weight511.46 g/mol
Exact Mass511.09
IUPAC Name[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)
SMILESCCCCSC([S-])c1ccc(N(CCO)CCO)cc1.[Au+]
InChIInChI=1S/C15H25NO2S2.Au/c1-2-3-12-20-15(19)13-4-6-14(7-5-13)16(8-10-17)9-11-18;/h4-7,15,17-19H,2-3,8-12H2,1H3;/q;+1/p-1
InChIKeyJKJRCNYSSRZQGC-UHFFFAOYSA-M
XLogP2.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)?
The IUPAC name of [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+) (CID 59102068) is [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+).
What is the SMILES notation for [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)?
The canonical SMILES for [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+) is CCCCSC([S-])c1ccc(N(CCO)CCO)cc1.[Au+].
What is the InChIKey of [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)?
The InChIKey is JKJRCNYSSRZQGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25NO2S2.Au/c1-2-3-12-20-15(19)13-4-6-14(7-5-13)16(8-10-17)9-11-18;/h4-7,15,17-19H,2-3,8-12H2,1H3;/q;+1/p-1.
What are the key properties of [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+)?
[4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+) has a molecular weight of 511.46 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2-hydroxyethyl)amino]phenyl]-butylsulfanylmethanethiolate;gold(1+) is sourced from PubChem (CID 59102068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).