N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine

C11H13ClFNO2S — CID 43721635

IUPACN-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C11H13ClFNO2S/c12-10-2-1-9(7-11(10)13)14-8-3-5-17(15,16)6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyDVGMWGGROVWCBS-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.47
Rot. Bonds2

About N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine

N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine (PubChem CID 43721635) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
PubChem CID43721635
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC NameN-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C11H13ClFNO2S/c12-10-2-1-9(7-11(10)13)14-8-3-5-17(15,16)6-4-8/h1-2,7-8,14H,3-6H2
InChIKeyDVGMWGGROVWCBS-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43511704
4-chloro-N-cyclopentyl-3-fluoroaniline
CID 43721398
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
N-(4-chloro-3-fluorophenyl)oxetan-3-amine
CID 63623661
N-(3,5-difluorophenyl)-1,1-dioxothian-4-amine
CID 43511555
N-(4-chloro-3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43786134
4-chloro-N-(3-cyclopropylcyclohexyl)-3-fluoroaniline
CID 64594863
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
3-chloro-N-cyclopentyl-4-fluoroaniline
CID 28938400

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine (CID 43721635) is N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(Nc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine?
The InChIKey is DVGMWGGROVWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c12-10-2-1-9(7-11(10)13)14-8-3-5-17(15,16)6-4-8/h1-2,7-8,14H,3-6H2.
What are the key properties of N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine?
N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine has a molecular weight of 277.75 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43721635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).