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

C12H23NO4S — CID 62553542

IUPAC4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCCC(CO)(NC2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H23NO4S/c1-9-3-2-4-12(5-9,8-14)13-10-6-18(16,17)7-11(10)15/h9-11,13-15H,2-8H2,1H3
InChIKeyZWWFNVNZQSFEHA-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.32
Rot. Bonds3

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

4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 62553542) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID62553542
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCCC(CO)(NC2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H23NO4S/c1-9-3-2-4-12(5-9,8-14)13-10-6-18(16,17)7-11(10)15/h9-11,13-15H,2-8H2,1H3
InChIKeyZWWFNVNZQSFEHA-UHFFFAOYSA-N
XLogP-0.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol (CID 62553542) is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol is CC1CCCC(CO)(NC2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is ZWWFNVNZQSFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9-3-2-4-12(5-9,8-14)13-10-6-18(16,17)7-11(10)15/h9-11,13-15H,2-8H2,1H3.
What are the key properties of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 277.39 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 62553542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).