1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene

C15H21ClO2S — CID 20523115

IUPAC1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene
SMILESCOc1cc2c(cc1OC)C(C(C)CCCl)SCC2
InChIInChI=1S/C15H21ClO2S/c1-10(4-6-16)15-12-9-14(18-3)13(17-2)8-11(12)5-7-19-15/h8-10,15H,4-7H2,1-3H3
InChIKeyCOOMLGMYEUMTTD-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.30
Rot. Bonds5

About 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene

1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene (PubChem CID 20523115) has the molecular formula C15H21ClO2S and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene
PubChem CID20523115
Molecular FormulaC15H21ClO2S
Molecular Weight300.85 g/mol
Exact Mass300.10
IUPAC Name1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene
SMILESCOc1cc2c(cc1OC)C(C(C)CCCl)SCC2
InChIInChI=1S/C15H21ClO2S/c1-10(4-6-16)15-12-9-14(18-3)13(17-2)8-11(12)5-7-19-15/h8-10,15H,4-7H2,1-3H3
InChIKeyCOOMLGMYEUMTTD-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
CID 70540873
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
CID 44656405
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867721
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
2-[6,7-dimethoxy-2-(4-methylpentyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethanol
CID 90750982

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene?
The IUPAC name of 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene (CID 20523115) is 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene is COc1cc2c(cc1OC)C(C(C)CCCl)SCC2.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene?
The InChIKey is COOMLGMYEUMTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2S/c1-10(4-6-16)15-12-9-14(18-3)13(17-2)8-11(12)5-7-19-15/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene?
1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene has a molecular weight of 300.85 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene is sourced from PubChem (CID 20523115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).