3,3-diethoxy-6-sulfanylhexan-1-ol

C10H22O3S — CID 91147658

IUPAC3,3-diethoxy-6-sulfanylhexan-1-ol
SMILESCCOC(CCO)(CCCS)OCC
InChIInChI=1S/C10H22O3S/c1-3-12-10(7-8-11,13-4-2)6-5-9-14/h11,14H,3-9H2,1-2H3
InChIKeyYRFLYEJPSKVWBT-UHFFFAOYSA-N
MW222.35 g/mol
LogP1.85
Rot. Bonds9

About 3,3-diethoxy-6-sulfanylhexan-1-ol

3,3-diethoxy-6-sulfanylhexan-1-ol (PubChem CID 91147658) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 3,3-diethoxy-6-sulfanylhexan-1-ol.

Molecular Properties

Compound Name3,3-diethoxy-6-sulfanylhexan-1-ol
PubChem CID91147658
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name3,3-diethoxy-6-sulfanylhexan-1-ol
SMILESCCOC(CCO)(CCCS)OCC
InChIInChI=1S/C10H22O3S/c1-3-12-10(7-8-11,13-4-2)6-5-9-14/h11,14H,3-9H2,1-2H3
InChIKeyYRFLYEJPSKVWBT-UHFFFAOYSA-N
XLogP1.85
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3,3-diethoxy-6-sulfanylhexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-triethoxybutan-1-ol;zirconium
CID 151616246
3,3-diethoxyoctane
CID 89440562
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
1-ethoxy-1-methoxy-3-sulfanylpropan-1-ol
CID 154212707
ethanol;11-sulfanylundecan-1-ol
CID 175180301
3,3-diethoxy-1-propoxydodecane
CID 172848936
2-(hydroxymethyl)-2-[4-methyl-1,7-bis(sulfanyl)heptan-4-yl]propane-1,3-diol
CID 90122482
2,2,5,5-tetraethoxyhexane
CID 42611383
3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
5,5-dibutoxynonane
CID 89440038
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
4,4-diethoxytridec-1-ene
CID 150818454

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-6-sulfanylhexan-1-ol?
The IUPAC name of 3,3-diethoxy-6-sulfanylhexan-1-ol (CID 91147658) is 3,3-diethoxy-6-sulfanylhexan-1-ol.
What is the SMILES notation for 3,3-diethoxy-6-sulfanylhexan-1-ol?
The canonical SMILES for 3,3-diethoxy-6-sulfanylhexan-1-ol is CCOC(CCO)(CCCS)OCC.
What is the InChIKey of 3,3-diethoxy-6-sulfanylhexan-1-ol?
The InChIKey is YRFLYEJPSKVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-3-12-10(7-8-11,13-4-2)6-5-9-14/h11,14H,3-9H2,1-2H3.
What are the key properties of 3,3-diethoxy-6-sulfanylhexan-1-ol?
3,3-diethoxy-6-sulfanylhexan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-6-sulfanylhexan-1-ol is sourced from PubChem (CID 91147658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).