3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid

C10H20O5S2 — CID 140700086

IUPAC3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid
SMILESCSOC1CCC(OCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H20O5S2/c1-16-15-10-5-3-9(4-6-10)14-7-2-8-17(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyOCCBTSKYLMJACX-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.89
Rot. Bonds7

About 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid

3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid (PubChem CID 140700086) has the molecular formula C10H20O5S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid
PubChem CID140700086
Molecular FormulaC10H20O5S2
Molecular Weight284.40 g/mol
Exact Mass284.08
IUPAC Name3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid
SMILESCSOC1CCC(OCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H20O5S2/c1-16-15-10-5-3-9(4-6-10)14-7-2-8-17(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13)
InChIKeyOCCBTSKYLMJACX-UHFFFAOYSA-N
XLogP1.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid 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

sodium 3-(4-methylsulfonylcyclohexyl)oxypropane-1-sulfonate
CID 140700101
4-(3-methylsulfonylpropoxy)cyclohexan-1-amine
CID 63191393
4-(3-ethylsulfonylpropoxy)cyclohexan-1-amine
CID 65098075
5-ethoxypentane-1-sulfonic acid
CID 56995541
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
3-[[(3R,6S)-3-hexoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]propane-1-sulfonic acid
CID 163776542
3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
CID 130427062
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
CID 87267060
octane-1,8-disulfonic acid
CID 18172926
3-cyclopropyloxypropan-1-ol
CID 66696145
2-[3-(oxiran-2-ylmethoxy)cyclopentyl]oxyethanesulfonic acid
CID 165102212
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid (CID 140700086) is 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid is CSOC1CCC(OCCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid?
The InChIKey is OCCBTSKYLMJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S2/c1-16-15-10-5-3-9(4-6-10)14-7-2-8-17(11,12)13/h9-10H,2-8H2,1H3,(H,11,12,13).
What are the key properties of 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid?
3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid has a molecular weight of 284.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanyloxycyclohexyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 140700086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).