1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol

C16H34O3S4 — CID 90837697

IUPAC1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol
SMILESCCSCC(CSCC(C)O)(CSCC(C)O)CSCC(C)O
InChIInChI=1S/C16H34O3S4/c1-5-20-9-16(10-21-6-13(2)17,11-22-7-14(3)18)12-23-8-15(4)19/h13-15,17-19H,5-12H2,1-4H3
InChIKeyKVYMPBMYHDLPCC-UHFFFAOYSA-N
MW402.71 g/mol
LogP3.07
Rot. Bonds15

About 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol

1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol (PubChem CID 90837697) has the molecular formula C16H34O3S4 and a molecular weight of 402.71 g/mol. Its IUPAC name is 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol
PubChem CID90837697
Molecular FormulaC16H34O3S4
Molecular Weight402.71 g/mol
Exact Mass402.14
IUPAC Name1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol
SMILESCCSCC(CSCC(C)O)(CSCC(C)O)CSCC(C)O
InChIInChI=1S/C16H34O3S4/c1-5-20-9-16(10-21-6-13(2)17,11-22-7-14(3)18)12-23-8-15(4)19/h13-15,17-19H,5-12H2,1-4H3
InChIKeyKVYMPBMYHDLPCC-UHFFFAOYSA-N
XLogP3.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5,9,13-Tetrathiacyclohexadecane-3,11-diol
CID 373813
2-Propanol, 1,1'-[1,2-ethanediylbis(thio)]bis-
CID 554366
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
1,3-Bis[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]propan-2-ol
CID 11067565
1,3-Bis(2-hydroxypropylsulfanyl)propan-2-ol
CID 15219075
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
1-[3-(1-Hydroxyethylsulfanyl)-2-(1-hydroxyethylsulfanylmethyl)-2-methylpropyl]sulfanylethanol
CID 20488981
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol (CID 90837697) is 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol is CCSCC(CSCC(C)O)(CSCC(C)O)CSCC(C)O.
What is the InChIKey of 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol?
The InChIKey is KVYMPBMYHDLPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S4/c1-5-20-9-16(10-21-6-13(2)17,11-22-7-14(3)18)12-23-8-15(4)19/h13-15,17-19H,5-12H2,1-4H3.
What are the key properties of 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol?
1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol has a molecular weight of 402.71 g/mol, XLogP of 3.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfanylmethyl)-3-(2-hydroxypropylsulfanyl)-2-(2-hydroxypropylsulfanylmethyl)propyl]sulfanylpropan-2-ol is sourced from PubChem (CID 90837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).