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

C16H17BrS2 — CID 81260684

IUPAC2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCCc1ccc(C(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C16H17BrS2/c1-2-11-3-5-12(6-4-11)16(17)15-9-13-10-18-8-7-14(13)19-15/h3-6,9,16H,2,7-8,10H2,1H3
InChIKeyGSENVZWYOANGOR-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.58
Rot. Bonds3

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

2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81260684) has the molecular formula C16H17BrS2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81260684
Molecular FormulaC16H17BrS2
Molecular Weight353.35 g/mol
Exact Mass352.00
IUPAC Name2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCCc1ccc(C(Br)c2cc3c(s2)CCSC3)cc1
InChIInChI=1S/C16H17BrS2/c1-2-11-3-5-12(6-4-11)16(17)15-9-13-10-18-8-7-14(13)19-15/h3-6,9,16H,2,7-8,10H2,1H3
InChIKeyGSENVZWYOANGOR-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3-ethylphenyl)methanamine
CID 105018676
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260976
(3,4-diethylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 115481997
2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261943
2-[1-bromo-2-(4-methoxyphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261249
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261502
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-ethylphenyl)methanone
CID 81268783
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261332
2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267513
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 81266343
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81260684) is 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is CCc1ccc(C(Br)c2cc3c(s2)CCSC3)cc1.
What is the InChIKey of 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is GSENVZWYOANGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrS2/c1-2-11-3-5-12(6-4-11)16(17)15-9-13-10-18-8-7-14(13)19-15/h3-6,9,16H,2,7-8,10H2,1H3.
What are the key properties of 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 353.35 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81260684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).