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

C17H18ClNOS — CID 44587469

IUPAC1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-19-10-16-17(20-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-21-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyOWDDBNVCYYHRPW-IRXDYDNUSA-N
MW319.86 g/mol
LogP4.29
Rot. Bonds4

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

1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine (PubChem CID 44587469) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine
PubChem CID44587469
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNOS/c1-19-10-16-17(20-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-21-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyOWDDBNVCYYHRPW-IRXDYDNUSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(2-Chloro-phenoxy)-phenyl-methyl]-piperidine
CID 44368027
((3R,4R)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isochromen-3-yl)-N-methylmethanamine
CID 44587448
((3S,4R)-4-(2-chlorophenoxy)thiochroman-3-yl)-N-methylmethanamine
CID 44587468
((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
((3S,4S)-4-(2-chlorophenoxy)isochroman-3-yl)-N-methylmethanamine
CID 44593692
((3R,4S)-4-(2-chlorophenoxy)isochroman-3-yl)-N-methylmethanamine
CID 44587387
3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine;hydrochloride
CID 12734132
(R)-3-(2,5-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine fumarate
CID 20779190
1-(2-Benzylsulfanylethylamino)-3-(2-chlorophenoxy)propan-2-ol
CID 12439446
3-[(4-chloro-9H-xanthen-9-yl)sulfanyl]propan-1-amine
CID 12734131
4-[2-[(2-Chloro-6-fluorophenoxy)methyl]phenyl]piperidine
CID 46214092

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine (CID 44587469) is 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine is CNC[C@@H]1SCc2ccccc2[C@@H]1Oc1ccccc1Cl.
What is the InChIKey of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine?
The InChIKey is OWDDBNVCYYHRPW-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-19-10-16-17(20-15-9-5-4-8-14(15)18)13-7-3-2-6-12(13)11-21-16/h2-9,16-17,19H,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine has a molecular weight of 319.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-1H-isothiochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).