methanesulfonic acid;2-sulfanylcyclohexan-1-one

C7H14O4S2 — CID 174582481

IUPACmethanesulfonic acid;2-sulfanylcyclohexan-1-one
SMILESCS(=O)(=O)O.O=C1CCCCC1S
InChIInChI=1S/C6H10OS.CH4O3S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h6,8H,1-4H2;1H3,(H,2,3,4)
InChIKeyATYBVZRLTBYHTJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.93
Rot. Bonds

About methanesulfonic acid;2-sulfanylcyclohexan-1-one

methanesulfonic acid;2-sulfanylcyclohexan-1-one (PubChem CID 174582481) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methanesulfonic acid;2-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Namemethanesulfonic acid;2-sulfanylcyclohexan-1-one
PubChem CID174582481
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Namemethanesulfonic acid;2-sulfanylcyclohexan-1-one
SMILESCS(=O)(=O)O.O=C1CCCCC1S
InChIInChI=1S/C6H10OS.CH4O3S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h6,8H,1-4H2;1H3,(H,2,3,4)
InChIKeyATYBVZRLTBYHTJ-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;2-sulfanylcyclohexan-1-one
CID 173079675
2-methylsulfonylcycloheptan-1-one
CID 13128906
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
cyclohexanol;methanesulfonic acid
CID 87594838
[(1S)-2-oxocyclohexyl] N-tert-butylcarbamate
CID 174690279
2-oxocyclohexane-1-sulfonate
CID 74932974
(1S)-2-oxocyclohexane-1-sulfonamide
CID 93494017
2-hydroxycyclotetracosan-1-one
CID 13429421
2-hydroxycycloundecan-1-one
CID 12608300
(2R)-2-[(1S)-2-oxocyclohexyl]-N,N-di(propan-2-yl)propanamide
CID 10610911
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
2-(1-hydroxybutyl)cycloheptan-1-one
CID 22618934

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-sulfanylcyclohexan-1-one?
The IUPAC name of methanesulfonic acid;2-sulfanylcyclohexan-1-one (CID 174582481) is methanesulfonic acid;2-sulfanylcyclohexan-1-one.
What is the SMILES notation for methanesulfonic acid;2-sulfanylcyclohexan-1-one?
The canonical SMILES for methanesulfonic acid;2-sulfanylcyclohexan-1-one is CS(=O)(=O)O.O=C1CCCCC1S.
What is the InChIKey of methanesulfonic acid;2-sulfanylcyclohexan-1-one?
The InChIKey is ATYBVZRLTBYHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS.CH4O3S/c7-5-3-1-2-4-6(5)8;1-5(2,3)4/h6,8H,1-4H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-sulfanylcyclohexan-1-one?
methanesulfonic acid;2-sulfanylcyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-sulfanylcyclohexan-1-one is sourced from PubChem (CID 174582481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).