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

C12H23NO3S — CID 63995495

IUPAC4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCC(NC2CS(=O)(=O)CC2O)C(C)C1
InChIInChI=1S/C12H23NO3S/c1-8-3-4-10(9(2)5-8)13-11-6-17(15,16)7-12(11)14/h8-14H,3-7H2,1-2H3
InChIKeyYQZPDTLAXXIBNM-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.56
Rot. Bonds2

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

4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 63995495) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID63995495
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC1CCC(NC2CS(=O)(=O)CC2O)C(C)C1
InChIInChI=1S/C12H23NO3S/c1-8-3-4-10(9(2)5-8)13-11-6-17(15,16)7-12(11)14/h8-14H,3-7H2,1-2H3
InChIKeyYQZPDTLAXXIBNM-UHFFFAOYSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol (CID 63995495) is 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol is CC1CCC(NC2CS(=O)(=O)CC2O)C(C)C1.
What is the InChIKey of 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is YQZPDTLAXXIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-8-3-4-10(9(2)5-8)13-11-6-17(15,16)7-12(11)14/h8-14H,3-7H2,1-2H3.
What are the key properties of 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol?
4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 261.39 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylcyclohexyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63995495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).