N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride

C12H18ClNO3S — CID 42917461

IUPACN-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCOc1ccc(CNC2CCS(=O)(=O)C2)cc1.Cl
InChIInChI=1S/C12H17NO3S.ClH/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11;/h2-5,11,13H,6-9H2,1H3;1H
InChIKeyCDUGHHVJUSUBAP-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.39
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride

N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride (PubChem CID 42917461) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride
PubChem CID42917461
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC NameN-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride
SMILESCOc1ccc(CNC2CCS(=O)(=O)C2)cc1.Cl
InChIInChI=1S/C12H17NO3S.ClH/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11;/h2-5,11,13H,6-9H2,1H3;1H
InChIKeyCDUGHHVJUSUBAP-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride (CID 42917461) is N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride is COc1ccc(CNC2CCS(=O)(=O)C2)cc1.Cl.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride?
The InChIKey is CDUGHHVJUSUBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S.ClH/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11;/h2-5,11,13H,6-9H2,1H3;1H.
What are the key properties of N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride?
N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine;hydrochloride is sourced from PubChem (CID 42917461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).