1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol

C13H17F2NO3S — CID 60910082

IUPAC1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol
SMILESO=S1(=O)CCC(NCC(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H17F2NO3S/c14-9-1-2-12(15)11(7-9)13(17)8-16-10-3-5-20(18,19)6-4-10/h1-2,7,10,13,16-17H,3-6,8H2
InChIKeyZHWGMUAXMSGMDN-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.16
Rot. Bonds4

About 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol

1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol (PubChem CID 60910082) has the molecular formula C13H17F2NO3S and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol
PubChem CID60910082
Molecular FormulaC13H17F2NO3S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol
SMILESO=S1(=O)CCC(NCC(O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H17F2NO3S/c14-9-1-2-12(15)11(7-9)13(17)8-16-10-3-5-20(18,19)6-4-10/h1-2,7,10,13,16-17H,3-6,8H2
InChIKeyZHWGMUAXMSGMDN-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-cyclobutylpiperidin-4-yl)amino]-1-(2,5-difluorophenyl)ethanol
CID 138000625
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
2-(cyclopropylamino)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 79017552
1-(2,5-difluorophenyl)-2-(methylamino)ethanol
CID 60904118
2-[(1,1-dioxothian-4-yl)amino]-1-(2-methoxy-5-methylphenyl)ethanol
CID 60910310
1-(2,4-difluorophenyl)-2-[(3-methylcyclopentyl)amino]ethanol
CID 115651887
2-cyclopentyl-1-(2,5-difluorophenyl)ethanol
CID 61101489
1-(2,4-difluorophenyl)-2-(2,3-dihydro-1H-inden-2-ylamino)ethanol
CID 103776797
cycloheptyl-(2,5-difluorophenyl)methanol
CID 55091243
(R)-cycloheptyl-(2,5-difluorophenyl)methanol
CID 94502433
2-anilino-1-(2,5-difluorophenyl)ethanol
CID 55026297
1-(2,5-difluorophenyl)-2-(2,4,5-trifluoroanilino)ethanol
CID 62815556

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol (CID 60910082) is 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol is O=S1(=O)CCC(NCC(O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol?
The InChIKey is ZHWGMUAXMSGMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3S/c14-9-1-2-12(15)11(7-9)13(17)8-16-10-3-5-20(18,19)6-4-10/h1-2,7,10,13,16-17H,3-6,8H2.
What are the key properties of 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol?
1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol has a molecular weight of 305.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol is sourced from PubChem (CID 60910082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).