1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol

C15H23NO4S — CID 60633976

IUPAC1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)CNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-2-12-3-5-15(6-4-12)20-10-14(17)9-16-13-7-8-21(18,19)11-13/h3-6,13-14,16-17H,2,7-11H2,1H3
InChIKeyDVHFARYMQKKNFE-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.77
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol

1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol (PubChem CID 60633976) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
PubChem CID60633976
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
SMILESCCc1ccc(OCC(O)CNC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-2-12-3-5-15(6-4-12)20-10-14(17)9-16-13-7-8-21(18,19)11-13/h3-6,13-14,16-17H,2,7-11H2,1H3
InChIKeyDVHFARYMQKKNFE-UHFFFAOYSA-N
XLogP0.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 63924316
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 6591054
(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 41324154
1-(4-ethylphenoxy)-3-(oxan-3-ylamino)propan-2-ol
CID 63363406
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-cyclopropyl-2-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]acetamide
CID 60909778
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
1-[4-[3-(cyclopropylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 138958786

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol (CID 60633976) is 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol is CCc1ccc(OCC(O)CNC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol?
The InChIKey is DVHFARYMQKKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-2-12-3-5-15(6-4-12)20-10-14(17)9-16-13-7-8-21(18,19)11-13/h3-6,13-14,16-17H,2,7-11H2,1H3.
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol?
1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol has a molecular weight of 313.42 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol is sourced from PubChem (CID 60633976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).