N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine

C12H15ClFNO2S — CID 115762438

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H15ClFNO2S/c13-10-3-4-12(14)9(6-10)7-15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyAFIFSGMFUWJLCU-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.15
Rot. Bonds3

About N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine

N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 115762438) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID115762438
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cc(Cl)ccc2F)C1
InChIInChI=1S/C12H15ClFNO2S/c13-10-3-4-12(14)9(6-10)7-15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,7-8H2
InChIKeyAFIFSGMFUWJLCU-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
CID 43614880
3-chloro-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutan-1-amine
CID 103050005
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine (CID 115762438) is N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2cc(Cl)ccc2F)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is AFIFSGMFUWJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-10-3-4-12(14)9(6-10)7-15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,7-8H2.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 291.77 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 115762438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).