1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol

C15H23NO4S — CID 63924316

IUPAC1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-12-4-6-15(7-5-12)20-10-14(17)9-16-13-3-2-8-21(18,19)11-13/h4-7,13-14,16-17H,2-3,8-11H2,1H3
InChIKeyBOBOVWREAQPUFM-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.90
Rot. Bonds6

About 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol

1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 63924316) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
PubChem CID63924316
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23NO4S/c1-12-4-6-15(7-5-12)20-10-14(17)9-16-13-3-2-8-21(18,19)11-13/h4-7,13-14,16-17H,2-3,8-11H2,1H3
InChIKeyBOBOVWREAQPUFM-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)amino]-3-(4-ethylphenoxy)propan-2-ol
CID 60633976
(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
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-[(3-methylcyclobutyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 113467204
1-(4-methylphenoxy)-3-(oxan-4-ylamino)propan-2-ol;hydrochloride
CID 122714533
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
CID 63922339
1-[(2,2-dimethylcyclohexyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 79870605
5-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-1-methylpiperidin-2-one
CID 64654934
1-[(1,1-dioxothian-3-yl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 63922347
1-[(2-methylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 62397928
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol (CID 63924316) is 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CNC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is BOBOVWREAQPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-4-6-15(7-5-12)20-10-14(17)9-16-13-3-2-8-21(18,19)11-13/h4-7,13-14,16-17H,2-3,8-11H2,1H3.
What are the key properties of 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol?
1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 313.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-3-yl)amino]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 63924316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).