[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol

C16H32O4S4 — CID 139122882

IUPAC[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol
SMILESOCC1(CO)CSCCCSCC(CO)(CO)CSCCCSC1
InChIInChI=1S/C16H32O4S4/c17-7-15(8-18)11-21-3-1-4-22-12-16(9-19,10-20)14-24-6-2-5-23-13-15/h17-20H,1-14H2
InChIKeyGCWLSDYFKBQVDW-UHFFFAOYSA-N
MW416.70 g/mol
LogP1.65
Rot. Bonds4

About [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol

[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol (PubChem CID 139122882) has the molecular formula C16H32O4S4 and a molecular weight of 416.70 g/mol. Its IUPAC name is [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol.

Molecular Properties

Compound Name[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol
PubChem CID139122882
Molecular FormulaC16H32O4S4
Molecular Weight416.70 g/mol
Exact Mass416.12
IUPAC Name[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol
SMILESOCC1(CO)CSCCCSCC(CO)(CO)CSCCCSC1
InChIInChI=1S/C16H32O4S4/c17-7-15(8-18)11-21-3-1-4-22-12-16(9-19,10-20)14-24-6-2-5-23-13-15/h17-20H,1-14H2
InChIKeyGCWLSDYFKBQVDW-UHFFFAOYSA-N
XLogP1.65
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.70
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-Bis(acetylthiomethyl)-1,3-propandiol
CID 129868387
1-[3-(1-Hydroxyethylsulfanyl)-2,2-bis(1-hydroxyethylsulfanylmethyl)propyl]sulfanylethanol
CID 20488975
Tetrakis(2-hydroxyethylthiomethyl)methane
CID 21900958
2,2-Bis(2-hydroxyethylsulfanylmethyl)propane-1,3-diol
CID 54192235
1,3-Bis(ethylsulfanyl)-2-[ethylsulfanyl(hydroxy)methyl]-2-methylpropane-1,3-diol
CID 88730412
1,3-Bis(ethylsulfanyl)-2,2-bis[ethylsulfanyl(hydroxy)methyl]propane-1,3-diol
CID 88731056
2-[2-[3-Hydroxy-2,2-bis(hydroxymethyl)propyl]sulfanylethylsulfanylmethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 89823561
2-[3-[3-[2-(Hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
CID 90140948
2-[3-[3-[2-(Hydroxymethyl)-2-[3-[3-[2-(hydroxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)propoxy]propylsulfanyl]propoxymethyl]-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
CID 90142501
[24-(Hydroxymethyl)-12,24-bis(3-sulfanylpropoxymethyl)-1,10,14,22-tetraoxa-5,6,18-trithiacyclopentacos-12-yl]methanol
CID 90142503
1-[2-(Ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol
CID 90837697
1-[2-[3-(2-Hydroxypropylsulfanyl)-2,2-bis[2-(2-hydroxypropylsulfanyl)ethylsulfanylmethyl]propyl]sulfanylethylsulfanyl]propan-2-ol
CID 91095299

Frequently Asked Questions

What is the IUPAC name of [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol?
The IUPAC name of [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol (CID 139122882) is [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol.
What is the SMILES notation for [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol?
The canonical SMILES for [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol is OCC1(CO)CSCCCSCC(CO)(CO)CSCCCSC1.
What is the InChIKey of [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol?
The InChIKey is GCWLSDYFKBQVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4S4/c17-7-15(8-18)11-21-3-1-4-22-12-16(9-19,10-20)14-24-6-2-5-23-13-15/h17-20H,1-14H2.
What are the key properties of [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol?
[3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol has a molecular weight of 416.70 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,11,11-tris(hydroxymethyl)-1,5,9,13-tetrathiacyclohexadec-3-yl]methanol is sourced from PubChem (CID 139122882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).