3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol

C8H16O4S — CID 126989817

IUPAC3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCCC1OCCO1
InChIInChI=1S/C8H16O4S/c9-5-7(10)6-13-4-1-8-11-2-3-12-8/h7-10H,1-6H2
InChIKeyLSRHHIZJYUIVKV-UHFFFAOYSA-N
MW208.28 g/mol
LogP-0.16
Rot. Bonds6

About 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol

3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol (PubChem CID 126989817) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol
PubChem CID126989817
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCCC1OCCO1
InChIInChI=1S/C8H16O4S/c9-5-7(10)6-13-4-1-8-11-2-3-12-8/h7-10H,1-6H2
InChIKeyLSRHHIZJYUIVKV-UHFFFAOYSA-N
XLogP-0.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
CID 66474169
3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
CID 79683221
4-(1,3-dioxolan-2-yl)-2-methylbutan-1-ol
CID 14537364
3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propane-1,2-diol
CID 79683414
oxirane;decakis(propane-1,2,3-triol)
CID 175473232
2-(2-pentylsulfanylethyl)-1,3-dioxane
CID 103912380
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
CID 54397027
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
3-(2,3-dihydroxypropylsulfanyl)propane-1-sulfonic acid
CID 87899805
3-[(5-methyloxolan-2-yl)methylsulfanyl]propane-1,2-diol
CID 103136143
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
CID 66474168

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol (CID 126989817) is 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol is OCC(O)CSCCC1OCCO1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol?
The InChIKey is LSRHHIZJYUIVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c9-5-7(10)6-13-4-1-8-11-2-3-12-8/h7-10H,1-6H2.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol?
3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol has a molecular weight of 208.28 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 126989817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).