4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol

C15H23NO4S — CID 63062037

IUPAC4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(C)(C)NCc1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)16-8-11-4-6-12(7-5-11)20-14-10-21(18,19)9-13(14)17/h4-7,13-14,16-17H,8-10H2,1-3H3
InChIKeyMQZVESLRNLTSRD-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.11
Rot. Bonds4

About 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol

4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 63062037) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID63062037
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCC(C)(C)NCc1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,3)16-8-11-4-6-12(7-5-11)20-14-10-21(18,19)9-13(14)17/h4-7,13-14,16-17H,8-10H2,1-3H3
InChIKeyMQZVESLRNLTSRD-UHFFFAOYSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol (CID 63062037) is 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol is CC(C)(C)NCc1ccc(OC2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is MQZVESLRNLTSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,3)16-8-11-4-6-12(7-5-11)20-14-10-21(18,19)9-13(14)17/h4-7,13-14,16-17H,8-10H2,1-3H3.
What are the key properties of 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 313.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 63062037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).