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

C10H20O3S — CID 66474169

IUPAC3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCCC1OCCCO1
InChIInChI=1S/C10H20O3S/c1-9(7-11)8-14-6-3-10-12-4-2-5-13-10/h9-11H,2-8H2,1H3
InChIKeyDVTUDLUVVINFDM-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.50
Rot. Bonds6

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

3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol (PubChem CID 66474169) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
PubChem CID66474169
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCCC1OCCCO1
InChIInChI=1S/C10H20O3S/c1-9(7-11)8-14-6-3-10-12-4-2-5-13-10/h9-11H,2-8H2,1H3
InChIKeyDVTUDLUVVINFDM-UHFFFAOYSA-N
XLogP1.50
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.50
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 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol (CID 66474169) is 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSCCC1OCCCO1.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is DVTUDLUVVINFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-9(7-11)8-14-6-3-10-12-4-2-5-13-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol?
3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 220.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 66474169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).