(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol

C10H12FNO3S — CID 6995841

IUPAC(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C10H12FNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1
InChIKeyCUSJNPFCIVWKCG-VHSXEESVSA-N
MW245.27 g/mol
LogP0.40
Rot. Bonds2

About (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol

(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol (PubChem CID 6995841) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol
PubChem CID6995841
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(F)cc2)C1
InChIInChI=1S/C10H12FNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1
InChIKeyCUSJNPFCIVWKCG-VHSXEESVSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)-1-(2-hydroxyethyl)-3-phenylthiourea
CID 3501515
4-(4-Chloro-phenylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol
CID 3154107
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-phenylurea
CID 2831180
(3S,4R)-3-hydroxy-4-(phenylamino)thiolane-1,1-dione
CID 2772257
4-Anilinotetrahydro-3-thiophenol 1,1-dioxide
CID 2818401
Thiophene-3-ol, 4-[(2-chlorophenyl)amino]tetrahydro-, 1,1-dioxide
CID 2830165
(3S,4R)-4-(4-Chloro-phenylamino)-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol
CID 6974601
Sbb041414
CID 2818404
3-Anilino-1lambda~6~-thiolane-1,1-dione
CID 2897761
(3S,4R)-3-hydroxy-4-[(4-methylphenyl)amino]thiolane-1,1-dione
CID 2046188
N-(2-fluorophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 4752854
[(R)-1,1-dioxo-1lambda-1,2-dihydro-3H-thien-3-yl](o-fluorophenyl)amine
CID 9196293

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol (CID 6995841) is (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@@H](Nc2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol?
The InChIKey is CUSJNPFCIVWKCG-VHSXEESVSA-N. The full InChI is InChI=1S/C10H12FNO3S/c11-7-1-3-8(4-2-7)12-9-5-16(14,15)6-10(9)13/h1-4,9-10,12-13H,5-6H2/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol?
(3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol has a molecular weight of 245.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluoroanilino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 6995841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).