[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine

C13H18ClNO2S — CID 84814132

IUPAC[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine
SMILESNCC1CCS(=O)(=O)CCC1c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-3-1-2-10(8-12)13-5-7-18(16,17)6-4-11(13)9-15/h1-3,8,11,13H,4-7,9,15H2
InChIKeyRQTAANBPUSKHPT-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.21
Rot. Bonds2

About [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine

[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine (PubChem CID 84814132) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine
PubChem CID84814132
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine
SMILESNCC1CCS(=O)(=O)CCC1c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c14-12-3-1-2-10(8-12)13-5-7-18(16,17)6-4-11(13)9-15/h1-3,8,11,13H,4-7,9,15H2
InChIKeyRQTAANBPUSKHPT-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 ≤ 500287.81
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-1,1-dioxothiane-3-carboxylic acid
CID 84814525
[2-(3-chlorophenyl)-4-propan-2-ylcyclohexyl]methanamine
CID 81012361
4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
CID 84805000
2-(3-chlorophenyl)cyclobutan-1-ol
CID 126971921
[(2R,3R)-2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methanamine
CID 95241129
[2-(3-methoxyphenyl)cyclohexyl]methanamine
CID 10443420
3-(3-chlorophenyl)-2-ethylcyclobutan-1-ol
CID 81415357
[(1R,2R)-2-phenylcyclobutyl]methanamine
CID 121206987
2-[2-(3-chlorophenyl)cycloheptyl]acetonitrile
CID 82244574
2-(3-chlorophenyl)cyclobutane-1-carbaldehyde
CID 105448643
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 95775493
[4-(aminomethyl)piperidin-1-yl]-[2-(3-chlorophenyl)cyclopropyl]methanone
CID 119423325

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine?
The IUPAC name of [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine (CID 84814132) is [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine.
What is the SMILES notation for [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine?
The canonical SMILES for [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine is NCC1CCS(=O)(=O)CCC1c1cccc(Cl)c1.
What is the InChIKey of [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine?
The InChIKey is RQTAANBPUSKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-12-3-1-2-10(8-12)13-5-7-18(16,17)6-4-11(13)9-15/h1-3,8,11,13H,4-7,9,15H2.
What are the key properties of [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine?
[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine has a molecular weight of 287.81 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 [5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine is sourced from PubChem (CID 84814132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).