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

C12H23NO3S — CID 54948872

IUPAC4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(CC1CCCCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H23NO3S/c1-13(7-10-5-3-2-4-6-10)11-8-17(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3
InChIKeyKYPBTYLKBANYTC-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.66
Rot. Bonds3

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

4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 54948872) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID54948872
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol
SMILESCN(CC1CCCCC1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H23NO3S/c1-13(7-10-5-3-2-4-6-10)11-8-17(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3
InChIKeyKYPBTYLKBANYTC-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol (CID 54948872) is 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol is CN(CC1CCCCC1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is KYPBTYLKBANYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-13(7-10-5-3-2-4-6-10)11-8-17(15,16)9-12(11)14/h10-12,14H,2-9H2,1H3.
What are the key properties of 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol?
4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 261.39 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(methyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 54948872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).