(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine

C14H21NO3S — CID 64906183

IUPAC(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
SMILESCOCCc1ccc(C(N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H21NO3S/c1-18-8-6-11-2-4-12(5-3-11)14(15)13-7-9-19(16,17)10-13/h2-5,13-14H,6-10,15H2,1H3
InChIKeyCKEVFWZVJVXEOK-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.31
Rot. Bonds5

About (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine

(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine (PubChem CID 64906183) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
PubChem CID64906183
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
SMILESCOCCc1ccc(C(N)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H21NO3S/c1-18-8-6-11-2-4-12(5-3-11)14(15)13-7-9-19(16,17)10-13/h2-5,13-14H,6-10,15H2,1H3
InChIKeyCKEVFWZVJVXEOK-UHFFFAOYSA-N
XLogP1.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198323
cyclooctyl-[4-(2-methoxyethyl)phenyl]methanamine
CID 65018593
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
CID 104658136
1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene
CID 61084514
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
1-cyclopropyl-1-[4-(2-methoxyethyl)phenyl]-N-methylmethanamine
CID 43482389
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114659408
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905167

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine (CID 64906183) is (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine is COCCc1ccc(C(N)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine?
The InChIKey is CKEVFWZVJVXEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-18-8-6-11-2-4-12(5-3-11)14(15)13-7-9-19(16,17)10-13/h2-5,13-14H,6-10,15H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine?
(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine has a molecular weight of 283.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine is sourced from PubChem (CID 64906183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).