benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride

C12H18ClNO2S — CID 2897422

IUPACbenzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride
SMILESCC1([NH2+]Cc2ccccc2)CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C12H17NO2S.ClH/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11;/h2-6,13H,7-10H2,1H3;1H
InChIKeyBFPOFIMLPXPVPN-UHFFFAOYSA-N
MW275.80 g/mol
LogP-2.67
Rot. Bonds3

About benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride

benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride (PubChem CID 2897422) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride.

Molecular Properties

Compound Namebenzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride
PubChem CID2897422
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Namebenzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride
SMILESCC1([NH2+]Cc2ccccc2)CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C12H17NO2S.ClH/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11;/h2-6,13H,7-10H2,1H3;1H
InChIKeyBFPOFIMLPXPVPN-UHFFFAOYSA-N
XLogP-2.67
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride?
The IUPAC name of benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride (CID 2897422) is benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride.
What is the SMILES notation for benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride?
The canonical SMILES for benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride is CC1([NH2+]Cc2ccccc2)CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride?
The InChIKey is BFPOFIMLPXPVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.ClH/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11;/h2-6,13H,7-10H2,1H3;1H.
What are the key properties of benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride?
benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride has a molecular weight of 275.80 g/mol, XLogP of -2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(3-methyl-1,1-dioxothiolan-3-yl)azanium chloride is sourced from PubChem (CID 2897422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).