1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine

C16H23ClO2S — CID 70540873

IUPAC1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
SMILESCOc1cc2c(cc1OC)C(C(C)CCCl)SCCC2
InChIInChI=1S/C16H23ClO2S/c1-11(6-7-17)16-13-10-15(19-3)14(18-2)9-12(13)5-4-8-20-16/h9-11,16H,4-8H2,1-3H3
InChIKeyOUTKKSCZWKHOOQ-UHFFFAOYSA-N
MW314.88 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine

1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine (PubChem CID 70540873) has the molecular formula C16H23ClO2S and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
PubChem CID70540873
Molecular FormulaC16H23ClO2S
Molecular Weight314.88 g/mol
Exact Mass314.11
IUPAC Name1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine
SMILESCOc1cc2c(cc1OC)C(C(C)CCCl)SCCC2
InChIInChI=1S/C16H23ClO2S/c1-11(6-7-17)16-13-10-15(19-3)14(18-2)9-12(13)5-4-8-20-16/h9-11,16H,4-8H2,1-3H3
InChIKeyOUTKKSCZWKHOOQ-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 54.69
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)-6,7-dimethoxy-3,4-dihydro-1H-isothiochromene
CID 20523115
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
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
(2S)-1-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propan-2-ol
CID 101016948
1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1-methyl-4,5-dihydro-3H-2-benzoxepine
CID 20522804
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
6,7-dimethoxy-1-(2-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778754
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
CID 101064057
1-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
CID 44656405
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine?
The IUPAC name of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine (CID 70540873) is 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine.
What is the SMILES notation for 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine?
The canonical SMILES for 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine is COc1cc2c(cc1OC)C(C(C)CCCl)SCCC2.
What is the InChIKey of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine?
The InChIKey is OUTKKSCZWKHOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2S/c1-11(6-7-17)16-13-10-15(19-3)14(18-2)9-12(13)5-4-8-20-16/h9-11,16H,4-8H2,1-3H3.
What are the key properties of 1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine?
1-(4-chlorobutan-2-yl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine has a molecular weight of 314.88 g/mol, XLogP of 4.69, 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)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepine is sourced from PubChem (CID 70540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).