2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol

C8H16O3S — CID 66472153

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol
SMILESOCCSCCC1OCCCO1
InChIInChI=1S/C8H16O3S/c9-3-7-12-6-2-8-10-4-1-5-11-8/h8-9H,1-7H2
InChIKeyCGXWUVHFFZOMRZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.87
Rot. Bonds5

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol (PubChem CID 66472153) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol
PubChem CID66472153
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol
SMILESOCCSCCC1OCCCO1
InChIInChI=1S/C8H16O3S/c9-3-7-12-6-2-8-10-4-1-5-11-8/h8-9H,1-7H2
InChIKeyCGXWUVHFFZOMRZ-UHFFFAOYSA-N
XLogP0.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol (CID 66472153) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol is OCCSCCC1OCCCO1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol?
The InChIKey is CGXWUVHFFZOMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c9-3-7-12-6-2-8-10-4-1-5-11-8/h8-9H,1-7H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol has a molecular weight of 192.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]ethanol is sourced from PubChem (CID 66472153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).