1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine

C17H18ClNOS — CID 44587468

IUPAC1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-19-10-12-11-21-16-9-5-2-6-13(16)17(12)20-15-8-4-3-7-14(15)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m1/s1
InChIKeyRHFJKUASNIKDKP-SJKOYZFVSA-N
MW319.86 g/mol
LogP4.40
Rot. Bonds4

About 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine

1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine (PubChem CID 44587468) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine
PubChem CID44587468
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-19-10-12-11-21-16-9-5-2-6-13(16)17(12)20-15-8-4-3-7-14(15)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m1/s1
InChIKeyRHFJKUASNIKDKP-SJKOYZFVSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine with MolForge

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Related Compounds

4-[(2-Chloro-phenoxy)-phenyl-methyl]-piperidine
CID 44368027
N-methyl((3R,4R)-4-(o-tolyloxy)thiochroman-3-yl)methanamine
CID 44587385
((3S,4S)-4-(2-chlorophenoxy)isothiochroman-3-yl)-N-methylmethanamine
CID 44587469
((3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl)-N-methylmethanamine
CID 44587487
((3R,4R)-4-(2-chlorophenoxy)chroman-3-yl)-N-methylmethanamine
CID 44593686
N-methyl-1-[(3R,4R)-4-(2-methylphenoxy)-1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl]methanamine
CID 44587386
3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine
CID 12734131
3-(2-chlorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10221218
1-(3-chlorophenyl)-2-(7-methoxy-3,4-dihydro-2H-thiochromen-4-yl)-N-methylpropan-2-amine
CID 17976635
2-[2-(2-chlorophenoxy)ethylamino]-1-(2-methyl-3H-1-benzothiophen-2-yl)propan-1-ol
CID 20221842
2-[2-(2-Chlorophenoxy)ethylamino]-1-(2-methyl-2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 53982436
N,N-dimethyl-1-[(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-thiochromen-3-yl]methanamine
CID 58752393

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine (CID 44587468) is 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine is CNC[C@@H]1CSc2ccccc2[C@@H]1Oc1ccccc1Cl.
What is the InChIKey of 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine?
The InChIKey is RHFJKUASNIKDKP-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-19-10-12-11-21-16-9-5-2-6-13(16)17(12)20-15-8-4-3-7-14(15)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine?
1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine has a molecular weight of 319.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(2-chlorophenoxy)-3,4-dihydro-2H-thiochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).