2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C16H16BrClOS2 — CID 81267474

IUPAC2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCCOc1ccc(C(Cl)c2cc3c(s2)CCSC3)c(Br)c1
InChIInChI=1S/C16H16BrClOS2/c1-2-19-11-3-4-12(13(17)8-11)16(18)15-7-10-9-20-6-5-14(10)21-15/h3-4,7-8,16H,2,5-6,9H2,1H3
InChIKeyMNVZDYINXRMWFM-UHFFFAOYSA-N
MW403.79 g/mol
LogP6.03
Rot. Bonds4

About 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81267474) has the molecular formula C16H16BrClOS2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81267474
Molecular FormulaC16H16BrClOS2
Molecular Weight403.79 g/mol
Exact Mass401.95
IUPAC Name2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCCOc1ccc(C(Cl)c2cc3c(s2)CCSC3)c(Br)c1
InChIInChI=1S/C16H16BrClOS2/c1-2-19-11-3-4-12(13(17)8-11)16(18)15-7-10-9-20-6-5-14(10)21-15/h3-4,7-8,16H,2,5-6,9H2,1H3
InChIKeyMNVZDYINXRMWFM-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran with MolForge

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Related Compounds

(2-bromo-4-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260871
2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 102836680
2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267138
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261249
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 106764579
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
CID 107959022
(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 103394321
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(3-methoxyphenyl)ethanol
CID 81261786
(3-bromo-4-ethoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 104656925
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanol
CID 115819117

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81267474) is 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is CCOc1ccc(C(Cl)c2cc3c(s2)CCSC3)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is MNVZDYINXRMWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClOS2/c1-2-19-11-3-4-12(13(17)8-11)16(18)15-7-10-9-20-6-5-14(10)21-15/h3-4,7-8,16H,2,5-6,9H2,1H3.
What are the key properties of 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 403.79 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81267474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).