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

C12H9BrCl2S3 — CID 102836680

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESClc1sc(C(Cl)c2cc3c(s2)CCSC3)cc1Br
InChIInChI=1S/C12H9BrCl2S3/c13-7-4-10(18-12(7)15)11(14)9-3-6-5-16-2-1-8(6)17-9/h3-4,11H,1-2,5H2
InChIKeySIILEJBYVVMIPR-UHFFFAOYSA-N
MW400.22 g/mol
LogP6.34
Rot. Bonds2

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

2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 102836680) has the molecular formula C12H9BrCl2S3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID102836680
Molecular FormulaC12H9BrCl2S3
Molecular Weight400.22 g/mol
Exact Mass397.84
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESClc1sc(C(Cl)c2cc3c(s2)CCSC3)cc1Br
InChIInChI=1S/C12H9BrCl2S3/c13-7-4-10(18-12(7)15)11(14)9-3-6-5-16-2-1-8(6)17-9/h3-4,11H,1-2,5H2
InChIKeySIILEJBYVVMIPR-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 102836680) is 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is Clc1sc(C(Cl)c2cc3c(s2)CCSC3)cc1Br.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is SIILEJBYVVMIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S3/c13-7-4-10(18-12(7)15)11(14)9-3-6-5-16-2-1-8(6)17-9/h3-4,11H,1-2,5H2.
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 400.22 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 102836680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).