(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine

C15H23NO3S — CID 105035828

IUPAC(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
SMILESCCCOc1ccccc1C(N)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-2-10-19-13-8-4-3-7-12(13)15(16)14-9-5-6-11-20(14,17)18/h3-4,7-8,14-15H,2,5-6,9-11,16H2,1H3
InChIKeyFQVJNEZCJGSPLT-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.44
Rot. Bonds5

About (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine

(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine (PubChem CID 105035828) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
PubChem CID105035828
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
SMILESCCCOc1ccccc1C(N)C1CCCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-2-10-19-13-8-4-3-7-12(13)15(16)14-9-5-6-11-20(14,17)18/h3-4,7-8,14-15H,2,5-6,9-11,16H2,1H3
InChIKeyFQVJNEZCJGSPLT-UHFFFAOYSA-N
XLogP2.44
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
(1,4-dimethyl-1,4-diazepan-2-yl)-(2-propoxyphenyl)methanamine
CID 104660642
(1R)-2-methyl-1-(2-propoxyphenyl)propan-1-amine;hydrochloride
CID 175653806
2-cyclopropyl-2-methoxy-1-(2-propoxyphenyl)ethanamine
CID 116721965
(2-ethylphenyl)-(2-propoxyphenyl)methanamine
CID 105035937
1-(2-propoxyphenyl)ethanol
CID 43503976
N-[3-(2-propoxyphenyl)butan-2-yl]cyclopropanamine
CID 104662486
N-[(1R)-1-(2-propoxyphenyl)ethyl]propan-2-amine
CID 100555774
3-(oxolan-2-yl)-1-(2-propoxyphenyl)propan-1-amine
CID 105035854
2-ethoxy-1-(2-propoxyphenyl)ethanamine
CID 104660329
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine?
The IUPAC name of (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine (CID 105035828) is (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine?
The canonical SMILES for (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine is CCCOc1ccccc1C(N)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine?
The InChIKey is FQVJNEZCJGSPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-10-19-13-8-4-3-7-12(13)15(16)14-9-5-6-11-20(14,17)18/h3-4,7-8,14-15H,2,5-6,9-11,16H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine?
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine has a molecular weight of 297.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine is sourced from PubChem (CID 105035828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).