2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol

C13H29NOS5 — CID 58031011

IUPAC2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESOCCSCCCN(CCSCCS)CCSCCS
InChIInChI=1S/C13H29NOS5/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2
InChIKeyKJWPYQMNDMNACW-UHFFFAOYSA-N
MW375.72 g/mol
LogP2.73
Rot. Bonds16

About 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol

2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (PubChem CID 58031011) has the molecular formula C13H29NOS5 and a molecular weight of 375.72 g/mol. Its IUPAC name is 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
PubChem CID58031011
Molecular FormulaC13H29NOS5
Molecular Weight375.72 g/mol
Exact Mass375.09
IUPAC Name2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
SMILESOCCSCCCN(CCSCCS)CCSCCS
InChIInChI=1S/C13H29NOS5/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2
InChIKeyKJWPYQMNDMNACW-UHFFFAOYSA-N
XLogP2.73
TPSA23.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.72
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(Dimethylamino)propylsulfanyl]ethanol
CID 20756420
(1-Hydroxy-2-propylsulfanylethyl)-trimethylazanium
CID 59926168
3-[2-(Diethylamino)ethylsulfanyl]propan-1-ol
CID 65668803
3-[2-(3-Sulfanylpyrrolidin-1-yl)ethylsulfanyl]propan-1-ol
CID 89196642
2-[3-[Bis[2-(2-methylsulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
CID 89412706
2-[2-[2-(2-Hydroxyethylsulfanyl)ethyl-(3-methylsulfanylpropyl)amino]ethylsulfanyl]ethanol
CID 134464802
2-[3-[Bis[2-(2-hydroxyethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
CID 134464803
Triethyl-[2-(1-hydroxypropylsulfanyl)ethyl]azanium
CID 170124511
3-[2-(Dipropylamino)ethylsulfanyl]propan-1-ol
CID 106305063
3-[3-(Dimethylamino)propylsulfanyl]propan-1-ol
CID 114525966
2-[3-Ethylsulfanylpropyl(methyl)amino]ethanol
CID 115665417
2-[3-Ethylsulfanylpropyl(propyl)amino]ethanol
CID 115665426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The IUPAC name of 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol (CID 58031011) is 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol.
What is the SMILES notation for 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The canonical SMILES for 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is OCCSCCCN(CCSCCS)CCSCCS.
What is the InChIKey of 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
The InChIKey is KJWPYQMNDMNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS5/c15-5-11-18-8-1-2-14(3-9-19-12-6-16)4-10-20-13-7-17/h15-17H,1-13H2.
What are the key properties of 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol?
2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol has a molecular weight of 375.72 g/mol, XLogP of 2.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol is sourced from PubChem (CID 58031011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).