N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C14H18ClNO3S — CID 56824101

IUPACN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESC=CCOc1ccc(CNC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-2-6-19-14-4-3-11(8-13(14)15)9-16-12-5-7-20(17,18)10-12/h2-4,8,12,16H,1,5-7,9-10H2
InChIKeyJILHULBNQQYJJH-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.18
Rot. Bonds6

About N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 56824101) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID56824101
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESC=CCOc1ccc(CNC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C14H18ClNO3S/c1-2-6-19-14-4-3-11(8-13(14)15)9-16-12-5-7-20(17,18)10-12/h2-4,8,12,16H,1,5-7,9-10H2
InChIKeyJILHULBNQQYJJH-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 71927585
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 111469378
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499588
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
N-[[3-chloro-4-(2,3-dichloroprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 79168575

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 56824101) is N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is C=CCOc1ccc(CNC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is JILHULBNQQYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-6-19-14-4-3-11(8-13(14)15)9-16-12-5-7-20(17,18)10-12/h2-4,8,12,16H,1,5-7,9-10H2.
What are the key properties of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 315.82 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 56824101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).