(4-methylsulfanylcyclohexyl) ethanesulfonate

C9H18O3S2 — CID 175505235

IUPAC(4-methylsulfanylcyclohexyl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC(SC)CC1
InChIInChI=1S/C9H18O3S2/c1-3-14(10,11)12-8-4-6-9(13-2)7-5-8/h8-9H,3-7H2,1-2H3
InChIKeyJYQBTAPMQWCSFU-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.03
Rot. Bonds4

About (4-methylsulfanylcyclohexyl) ethanesulfonate

(4-methylsulfanylcyclohexyl) ethanesulfonate (PubChem CID 175505235) has the molecular formula C9H18O3S2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4-methylsulfanylcyclohexyl) ethanesulfonate.

Molecular Properties

Compound Name(4-methylsulfanylcyclohexyl) ethanesulfonate
PubChem CID175505235
Molecular FormulaC9H18O3S2
Molecular Weight238.37 g/mol
Exact Mass238.07
IUPAC Name(4-methylsulfanylcyclohexyl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC(SC)CC1
InChIInChI=1S/C9H18O3S2/c1-3-14(10,11)12-8-4-6-9(13-2)7-5-8/h8-9H,3-7H2,1-2H3
InChIKeyJYQBTAPMQWCSFU-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylcyclohexyl) ethanesulfonate?
The IUPAC name of (4-methylsulfanylcyclohexyl) ethanesulfonate (CID 175505235) is (4-methylsulfanylcyclohexyl) ethanesulfonate.
What is the SMILES notation for (4-methylsulfanylcyclohexyl) ethanesulfonate?
The canonical SMILES for (4-methylsulfanylcyclohexyl) ethanesulfonate is CCS(=O)(=O)OC1CCC(SC)CC1.
What is the InChIKey of (4-methylsulfanylcyclohexyl) ethanesulfonate?
The InChIKey is JYQBTAPMQWCSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S2/c1-3-14(10,11)12-8-4-6-9(13-2)7-5-8/h8-9H,3-7H2,1-2H3.
What are the key properties of (4-methylsulfanylcyclohexyl) ethanesulfonate?
(4-methylsulfanylcyclohexyl) ethanesulfonate has a molecular weight of 238.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylcyclohexyl) ethanesulfonate is sourced from PubChem (CID 175505235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).