(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone

C12H20O5S2 — CID 113289682

IUPAC(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20O5S2/c1-18(14,15)11-4-2-3-9(7-11)12(13)10-5-6-19(16,17)8-10/h9-11H,2-8H2,1H3
InChIKeyMZBAAMULPYMQQN-UHFFFAOYSA-N
MW308.42 g/mol
LogP0.59
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone

(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 113289682) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
PubChem CID113289682
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H20O5S2/c1-18(14,15)11-4-2-3-9(7-11)12(13)10-5-6-19(16,17)8-10/h9-11H,2-8H2,1H3
InChIKeyMZBAAMULPYMQQN-UHFFFAOYSA-N
XLogP0.59
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
(2-ethyloxolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 114106574
[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone
CID 116589106
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730
cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
CID 99997742
3-(3-methylsulfonylcyclohexyl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337859
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone (CID 113289682) is (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCCC(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is MZBAAMULPYMQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-18(14,15)11-4-2-3-9(7-11)12(13)10-5-6-19(16,17)8-10/h9-11H,2-8H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone?
(1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 308.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 113289682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).