2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

C13H12Br2S3 — CID 81261502

IUPAC2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(Br)c(C(Br)c2cc3c(s2)CCSC3)s1
InChIInChI=1S/C13H12Br2S3/c1-7-4-9(14)13(17-7)12(15)11-5-8-6-16-3-2-10(8)18-11/h4-5,12H,2-3,6H2,1H3
InChIKeyYBDWIXYIYSCYEN-UHFFFAOYSA-N
MW424.25 g/mol
LogP6.15
Rot. Bonds2

About 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran

2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81261502) has the molecular formula C13H12Br2S3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81261502
Molecular FormulaC13H12Br2S3
Molecular Weight424.25 g/mol
Exact Mass421.85
IUPAC Name2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCc1cc(Br)c(C(Br)c2cc3c(s2)CCSC3)s1
InChIInChI=1S/C13H12Br2S3/c1-7-4-9(14)13(17-7)12(15)11-5-8-6-16-3-2-10(8)18-11/h4-5,12H,2-3,6H2,1H3
InChIKeyYBDWIXYIYSCYEN-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 56.15
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

2-[bromo-(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261943
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
2-[bromo-(2,5-difluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261332
2-[bromo-(4-ethylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260684
N-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81266374
2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 102836680
1-(4-bromo-2,5-dimethylphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-N-methylmethanamine
CID 81266356
(5-bromo-2-methylthiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 81260640
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260976
(4-bromothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105010695
1-(3-bromo-5-methylthiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 65279137

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81261502) is 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Cc1cc(Br)c(C(Br)c2cc3c(s2)CCSC3)s1.
What is the InChIKey of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is YBDWIXYIYSCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2S3/c1-7-4-9(14)13(17-7)12(15)11-5-8-6-16-3-2-10(8)18-11/h4-5,12H,2-3,6H2,1H3.
What are the key properties of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 424.25 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81261502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).