2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane

C26H49NO4S3 — CID 144535656

IUPAC2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane
SMILESCC.Cc1ccc(S(=O)OCCSCSCCCCCCCCCCCC(N)(CO)CO)cc1
InChIInChI=1S/C24H43NO4S3.C2H6/c1-22-11-13-23(14-12-22)32(28)29-16-18-31-21-30-17-10-8-6-4-2-3-5-7-9-15-24(25,19-26)20-27;1-2/h11-14,26-27H,2-10,15-21,25H2,1H3;1-2H3
InChIKeyGQHWWGSPBUDJKC-UHFFFAOYSA-N
MW535.88 g/mol
LogP6.07
Rot. Bonds21

About 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane

2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane (PubChem CID 144535656) has the molecular formula C26H49NO4S3 and a molecular weight of 535.88 g/mol. Its IUPAC name is 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane.

Molecular Properties

Compound Name2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane
PubChem CID144535656
Molecular FormulaC26H49NO4S3
Molecular Weight535.88 g/mol
Exact Mass535.28
IUPAC Name2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane
SMILESCC.Cc1ccc(S(=O)OCCSCSCCCCCCCCCCCC(N)(CO)CO)cc1
InChIInChI=1S/C24H43NO4S3.C2H6/c1-22-11-13-23(14-12-22)32(28)29-16-18-31-21-30-17-10-8-6-4-2-3-5-7-9-15-24(25,19-26)20-27;1-2/h11-14,26-27H,2-10,15-21,25H2,1H3;1-2H3
InChIKeyGQHWWGSPBUDJKC-UHFFFAOYSA-N
XLogP6.07
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.88
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane?
The IUPAC name of 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane (CID 144535656) is 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane.
What is the SMILES notation for 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane?
The canonical SMILES for 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane is CC.Cc1ccc(S(=O)OCCSCSCCCCCCCCCCCC(N)(CO)CO)cc1.
What is the InChIKey of 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane?
The InChIKey is GQHWWGSPBUDJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO4S3.C2H6/c1-22-11-13-23(14-12-22)32(28)29-16-18-31-21-30-17-10-8-6-4-2-3-5-7-9-15-24(25,19-26)20-27;1-2/h11-14,26-27H,2-10,15-21,25H2,1H3;1-2H3.
What are the key properties of 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane?
2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane has a molecular weight of 535.88 g/mol, XLogP of 6.07, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-amino-13-hydroxy-12-(hydroxymethyl)tridecyl]sulfanylmethylsulfanyl]ethyl 4-methylbenzenesulfinate;ethane is sourced from PubChem (CID 144535656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).