1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol

C23H48O4S7 — CID 91095299

IUPAC1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCSCC(CSCCSCC(C)O)(CSCCSCC(C)O)CSCC(C)O
InChIInChI=1S/C23H48O4S7/c1-19(24)11-28-5-8-31-15-23(18-34-14-22(4)27,16-32-9-6-29-12-20(2)25)17-33-10-7-30-13-21(3)26/h19-22,24-27H,5-18H2,1-4H3
InChIKeyAMVOAEAACGQHCC-UHFFFAOYSA-N
MW613.10 g/mol
LogP4.63
Rot. Bonds25

About 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol

1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol (PubChem CID 91095299) has the molecular formula C23H48O4S7 and a molecular weight of 613.10 g/mol. Its IUPAC name is 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol
PubChem CID91095299
Molecular FormulaC23H48O4S7
Molecular Weight613.10 g/mol
Exact Mass612.16
IUPAC Name1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol
SMILESCC(O)CSCCSCC(CSCCSCC(C)O)(CSCCSCC(C)O)CSCC(C)O
InChIInChI=1S/C23H48O4S7/c1-19(24)11-28-5-8-31-15-23(18-34-14-22(4)27,16-32-9-6-29-12-20(2)25)17-33-10-7-30-13-21(3)26/h19-22,24-27H,5-18H2,1-4H3
InChIKeyAMVOAEAACGQHCC-UHFFFAOYSA-N
XLogP4.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol with MolForge

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Related Compounds

1-[(2-Hydroxyethyl)sulfanyl]propan-2-ol--2,2'-sulfanediyldi(ethan-1-ol) (1/1)
CID 44151592
1,5,9,13,17,21-Hexathiacyclotetracosane-3,11,19-triol
CID 22020576
[3,11,11-Tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol
CID 139122882
1-[2-[3-(3,3-Dimethylbutan-2-ylsulfanyl)-2-hydroxypropyl]sulfanylethylsulfanyl]-3-ethylsulfanylpropan-2-ol
CID 18694831
1-[3-(1-Hydroxyethylsulfanyl)-2,2-bis(1-hydroxyethylsulfanylmethyl)propyl]sulfanylethanol
CID 20488975
Tetrakis(2-hydroxyethylthiomethyl)methane
CID 21900958
1-Tert-butylsulfanyl-3-(3-tert-butylsulfanyl-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22217668
1-Tert-butylsulfanyl-3-[2-(3-tert-butylsulfanyl-2-hydroxypropyl)sulfanylethylsulfanyl]propan-2-ol
CID 22217673
1,3-Bis(sulfanyl)propan-2-ol;bis(2-(1-hydroxybutan-2-ylsulfanyl)butan-1-ol)
CID 23002779
1-[2-[3-[2-(2-Hydroxypropylsulfanyl)ethylsulfanyl]propylsulfanyl]ethylsulfanyl]propan-2-ol
CID 23405219
2-[2,2-Bis(2-hydroxyethylsulfanylmethyl)-3-propylsulfanylpropyl]sulfanylethanol
CID 58596260
3-[3-(2,3-Dihydroxypropylsulfanyl)-2,2-dimethylpropyl]sulfanylpropane-1,2-diol
CID 58761361

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol (CID 91095299) is 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol is CC(O)CSCCSCC(CSCCSCC(C)O)(CSCCSCC(C)O)CSCC(C)O.
What is the InChIKey of 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol?
The InChIKey is AMVOAEAACGQHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O4S7/c1-19(24)11-28-5-8-31-15-23(18-34-14-22(4)27,16-32-9-6-29-12-20(2)25)17-33-10-7-30-13-21(3)26/h19-22,24-27H,5-18H2,1-4H3.
What are the key properties of 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol?
1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol has a molecular weight of 613.10 g/mol, XLogP of 4.63, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol is sourced from PubChem (CID 91095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).