3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol

C8H16O3S — CID 66128484

IUPAC3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCC1CCOCO1
InChIInChI=1S/C8H16O3S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8-9H,1-7H2
InChIKeyNGMTVLMVJDSKDE-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.87
Rot. Bonds5

About 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol

3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol (PubChem CID 66128484) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol
PubChem CID66128484
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol
SMILESOCCCSCC1CCOCO1
InChIInChI=1S/C8H16O3S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8-9H,1-7H2
InChIKeyNGMTVLMVJDSKDE-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 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol?
The IUPAC name of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol (CID 66128484) is 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol.
What is the SMILES notation for 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol?
The canonical SMILES for 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol is OCCCSCC1CCOCO1.
What is the InChIKey of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol?
The InChIKey is NGMTVLMVJDSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c9-3-1-5-12-6-8-2-4-10-7-11-8/h8-9H,1-7H2.
What are the key properties of 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol?
3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol 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 3-(1,3-dioxan-4-ylmethylsulfanyl)propan-1-ol is sourced from PubChem (CID 66128484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).