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

C16H17ClO2S2 — CID 81267138

IUPAC2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(C(Cl)c2cc3c(s2)CCSC3)cc1OC
InChIInChI=1S/C16H17ClO2S2/c1-18-12-4-3-10(7-13(12)19-2)16(17)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyQJJHPGJNQOOIRS-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.88
Rot. Bonds4

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

2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (PubChem CID 81267138) has the molecular formula C16H17ClO2S2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.

Molecular Properties

Compound Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
PubChem CID81267138
Molecular FormulaC16H17ClO2S2
Molecular Weight340.90 g/mol
Exact Mass340.04
IUPAC Name2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
SMILESCOc1ccc(C(Cl)c2cc3c(s2)CCSC3)cc1OC
InChIInChI=1S/C16H17ClO2S2/c1-18-12-4-3-10(7-13(12)19-2)16(17)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8,16H,5-6,9H2,1-2H3
InChIKeyQJJHPGJNQOOIRS-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-3-methylphenyl)methanol
CID 81261763
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63434660
2-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260964
2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267474
2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 102836680
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanol
CID 115819117
(5-bromo-4-fluoro-2-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 103394321
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(3-methoxyphenyl)ethanol
CID 81261786
2-[bromo(phenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81260963
[(3-chloro-4-methylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]hydrazine
CID 107562677
(3,4-diethylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 115481997
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The IUPAC name of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran (CID 81267138) is 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran.
What is the SMILES notation for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The canonical SMILES for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is COc1ccc(C(Cl)c2cc3c(s2)CCSC3)cc1OC.
What is the InChIKey of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
The InChIKey is QJJHPGJNQOOIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S2/c1-18-12-4-3-10(7-13(12)19-2)16(17)15-8-11-9-20-6-5-14(11)21-15/h3-4,7-8,16H,5-6,9H2,1-2H3.
What are the key properties of 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran?
2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran has a molecular weight of 340.90 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran is sourced from PubChem (CID 81267138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).