4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol

C15H23NO4S — CID 60889931

IUPAC4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCCNC(CC)c1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C15H23NO4S/c1-3-13(16-4-2)11-5-7-12(8-6-11)20-15-10-21(18,19)9-14(15)17/h5-8,13-17H,3-4,9-10H2,1-2H3
InChIKeyPAELARVRNCHOGQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.28
Rot. Bonds6

About 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol

4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60889931) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60889931
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol
SMILESCCNC(CC)c1ccc(OC2CS(=O)(=O)CC2O)cc1
InChIInChI=1S/C15H23NO4S/c1-3-13(16-4-2)11-5-7-12(8-6-11)20-15-10-21(18,19)9-14(15)17/h5-8,13-17H,3-4,9-10H2,1-2H3
InChIKeyPAELARVRNCHOGQ-UHFFFAOYSA-N
XLogP1.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 115495876
4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 63062037
3-[4-[1-(ethylamino)propyl]phenoxy]azepan-2-one
CID 43280133
N-ethyl-2-[4-[1-(ethylamino)propyl]phenoxy]acetamide
CID 43280159
3-[4-[1-(ethylamino)propyl]phenoxy]propanamide
CID 43280110
N-ethyl-1-(4-phenoxyphenyl)propan-1-amine
CID 43489604
N-ethyl-1-(4-hexoxyphenyl)propan-1-amine
CID 43280119
N-ethyl-1-[4-(2-methylsulfonylethoxy)phenyl]propan-1-amine
CID 54936865
N-ethyl-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 114980102
4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60882599
1-(4-cyclopropyloxyphenyl)-N-ethyl-3-methylpentan-1-amine
CID 105051444
N-ethyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]propan-1-amine
CID 60889160

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol (CID 60889931) is 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol is CCNC(CC)c1ccc(OC2CS(=O)(=O)CC2O)cc1.
What is the InChIKey of 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is PAELARVRNCHOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-13(16-4-2)11-5-7-12(8-6-11)20-15-10-21(18,19)9-14(15)17/h5-8,13-17H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol?
4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 313.42 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60889931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).