4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride

C12H17Cl2NO2S — CID 91658712

IUPAC4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccccc2Cl)CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClNO2S.ClH/c13-11-4-2-1-3-10(11)9-12(14)5-7-17(15,16)8-6-12;/h1-4H,5-9,14H2;1H
InChIKeyXIJKZDUQNDMATC-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.21
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride

4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride (PubChem CID 91658712) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
PubChem CID91658712
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccccc2Cl)CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClNO2S.ClH/c13-11-4-2-1-3-10(11)9-12(14)5-7-17(15,16)8-6-12;/h1-4H,5-9,14H2;1H
InChIKeyXIJKZDUQNDMATC-UHFFFAOYSA-N
XLogP2.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methyl]cyclopropan-1-amine
CID 23106132
3-[(2,5-dichlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 115338085
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
1-[(2-chlorophenyl)methyl]-4-ethylcycloheptan-1-amine
CID 65082267
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 114861676
1-[(2-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797945
1-[(2-bromo-3-chlorophenyl)methyl]cyclopropan-1-amine
CID 117405881
4-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 65376469
1-chloro-2-[[1-(chloromethyl)cyclopropyl]methyl]benzene
CID 66035565
1-[(2,3-dichlorophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 107307766
1-[(2-chlorophenyl)methoxymethyl]cycloheptan-1-amine
CID 64549560
[1-[(2-chlorophenyl)methyl]cyclopropyl]methanol
CID 66024776

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride (CID 91658712) is 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride is Cl.NC1(Cc2ccccc2Cl)CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride?
The InChIKey is XIJKZDUQNDMATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S.ClH/c13-11-4-2-1-3-10(11)9-12(14)5-7-17(15,16)8-6-12;/h1-4H,5-9,14H2;1H.
What are the key properties of 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride?
4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride has a molecular weight of 310.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1,1-dioxothian-4-amine;hydrochloride is sourced from PubChem (CID 91658712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).