(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide

C12H13F2NO3S — CID 97251599

IUPAC(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)[C@@]1(O)CCSC1
InChIInChI=1S/C12H13F2NO3S/c13-11(14)18-9-3-1-8(2-4-9)15-10(16)12(17)5-6-19-7-12/h1-4,11,17H,5-7H2,(H,15,16)/t12-/m1/s1
InChIKeyOOBYHLCVVRZJJG-GFCCVEGCSA-N
MW289.30 g/mol
LogP2.09
Rot. Bonds4

About (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide

(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide (PubChem CID 97251599) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide
PubChem CID97251599
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)cc1)[C@@]1(O)CCSC1
InChIInChI=1S/C12H13F2NO3S/c13-11(14)18-9-3-1-8(2-4-9)15-10(16)12(17)5-6-19-7-12/h1-4,11,17H,5-7H2,(H,15,16)/t12-/m1/s1
InChIKeyOOBYHLCVVRZJJG-GFCCVEGCSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
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CID 80592420
2-(1-aminocyclopentyl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 64683969
1-(4-bromophenyl)-N-[4-(difluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 18291480
3-[[4-(difluoromethoxy)phenyl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 60558782
N-[4-(difluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47162409
N-[4-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7669273
1-[4-(difluoromethoxy)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118764369
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
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CID 2168312

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide (CID 97251599) is (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide is O=C(Nc1ccc(OC(F)F)cc1)[C@@]1(O)CCSC1.
What is the InChIKey of (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide?
The InChIKey is OOBYHLCVVRZJJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-11(14)18-9-3-1-8(2-4-9)15-10(16)12(17)5-6-19-7-12/h1-4,11,17H,5-7H2,(H,15,16)/t12-/m1/s1.
What are the key properties of (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide?
(3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(difluoromethoxy)phenyl]-3-hydroxythiolane-3-carboxamide is sourced from PubChem (CID 97251599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).