3-hydroxypropyl 2-(disulfanyl)acetate

C5H10O3S2 — CID 141243335

IUPAC3-hydroxypropyl 2-(disulfanyl)acetate
SMILESO=C(CSS)OCCCO
InChIInChI=1S/C5H10O3S2/c6-2-1-3-8-5(7)4-10-9/h6,9H,1-4H2
InChIKeyYMIMZMQJMAJIKN-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.49
Rot. Bonds5

About 3-hydroxypropyl 2-(disulfanyl)acetate

3-hydroxypropyl 2-(disulfanyl)acetate (PubChem CID 141243335) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(disulfanyl)acetate.

Molecular Properties

Compound Name3-hydroxypropyl 2-(disulfanyl)acetate
PubChem CID141243335
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC Name3-hydroxypropyl 2-(disulfanyl)acetate
SMILESO=C(CSS)OCCCO
InChIInChI=1S/C5H10O3S2/c6-2-1-3-8-5(7)4-10-9/h6,9H,1-4H2
InChIKeyYMIMZMQJMAJIKN-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-aminoacetate;hydrochloride
CID 174791685
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CID 158830331
3-hydroxypropyl 3-iminopropanoate
CID 89336523
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
bis(4-hydroxybutyl) octanedioate
CID 58519863
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
3-hydroxypropyl 4-methylpentanoate
CID 87401837
2-hydroxyethyl 2-[[2-(2-hydroxyethoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetate
CID 87476466
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
9-hydroxynonyl propanoate
CID 90020173

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-(disulfanyl)acetate?
The IUPAC name of 3-hydroxypropyl 2-(disulfanyl)acetate (CID 141243335) is 3-hydroxypropyl 2-(disulfanyl)acetate.
What is the SMILES notation for 3-hydroxypropyl 2-(disulfanyl)acetate?
The canonical SMILES for 3-hydroxypropyl 2-(disulfanyl)acetate is O=C(CSS)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-(disulfanyl)acetate?
The InChIKey is YMIMZMQJMAJIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c6-2-1-3-8-5(7)4-10-9/h6,9H,1-4H2.
What are the key properties of 3-hydroxypropyl 2-(disulfanyl)acetate?
3-hydroxypropyl 2-(disulfanyl)acetate has a molecular weight of 182.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(disulfanyl)acetate is sourced from PubChem (CID 141243335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).