4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol

C12H23NO3S — CID 55004753

IUPAC4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCCCC1N(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H23NO3S/c1-9-5-3-4-6-10(9)13(2)11-7-17(15,16)8-12(11)14/h9-12,14H,3-8H2,1-2H3
InChIKeyDGDWOUPISMQJQE-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.65
Rot. Bonds2

About 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol

4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 55004753) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID55004753
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCCCC1N(C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H23NO3S/c1-9-5-3-4-6-10(9)13(2)11-7-17(15,16)8-12(11)14/h9-12,14H,3-8H2,1-2H3
InChIKeyDGDWOUPISMQJQE-UHFFFAOYSA-N
XLogP0.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-{[(1R,2R)-2-fluorocyclohexyl](methyl)amino}-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 168021319
(3R*,4R*)-4-{ethyl[(1-isopropylpiperidin-4-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide
CID 46987259
2-[Methyl-(4-methyl-3-methylsulfonylcyclohexyl)amino]ethanol
CID 140426226
4-(4-Methyl-1-piperidinyl)tetrahydro-3-thiophenol 1,1-dioxide
CID 310073
4-[(2-Methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
CID 4406036
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2R)-2-methylcyclohexyl]azanium
CID 11889631
(3R,4S)-4-[[(1S,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 11889632
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11889633
(3R,4S)-4-[[(1S,2S)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 11889634
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1R,2R)-2-methylcyclohexyl]azanium
CID 11889635
(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 11889636
[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 11889637

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol (CID 55004753) is 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol is CC1CCCCC1N(C)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is DGDWOUPISMQJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9-5-3-4-6-10(9)13(2)11-7-17(15,16)8-12(11)14/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 261.39 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(2-methylcyclohexyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 55004753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).