1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol

C9H16O3S2 — CID 90294823

IUPAC1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol
SMILESC#CCC(O)COCC(O)CSSC
InChIInChI=1S/C9H16O3S2/c1-3-4-8(10)5-12-6-9(11)7-14-13-2/h1,8-11H,4-7H2,2H3
InChIKeyDKGHWKWTZOCEQG-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.76
Rot. Bonds8

About 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol

1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol (PubChem CID 90294823) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol
PubChem CID90294823
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol
SMILESC#CCC(O)COCC(O)CSSC
InChIInChI=1S/C9H16O3S2/c1-3-4-8(10)5-12-6-9(11)7-14-13-2/h1,8-11H,4-7H2,2H3
InChIKeyDKGHWKWTZOCEQG-UHFFFAOYSA-N
XLogP0.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

difluorophosphinic acid;1-[2-(2-hydroxyethoxy)ethoxy]pent-4-yn-2-ol
CID 175359209
6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one
CID 158517225
non-8-yne-3,6-diol
CID 141036935
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
1-aminopent-4-yn-2-ol;hydrochloride
CID 122360379
2-methyl-1-[(methyldisulfanyl)methoxy]propane
CID 166830923
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
1-ethoxy-3-propan-2-ylsulfanylpropan-2-ol
CID 63932975
hept-6-yne-1,4-diol
CID 106677963
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
1-ethoxy-3-propylsulfanylpropan-2-ol
CID 63932362

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol?
The IUPAC name of 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol (CID 90294823) is 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol is C#CCC(O)COCC(O)CSSC.
What is the InChIKey of 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol?
The InChIKey is DKGHWKWTZOCEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-3-4-8(10)5-12-6-9(11)7-14-13-2/h1,8-11H,4-7H2,2H3.
What are the key properties of 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol?
1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol has a molecular weight of 236.36 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(methyldisulfanyl)propoxy]pent-4-yn-2-ol is sourced from PubChem (CID 90294823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).