2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C16H15ClF2S — CID 79730541

IUPAC2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1cc(C(Cl)c2cc3c(s2)CCCC3)c(F)cc1F
InChIInChI=1S/C16H15ClF2S/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h6-8,16H,2-5H2,1H3
InChIKeyLTHOABONLVHVOE-UHFFFAOYSA-N
MW312.81 g/mol
LogP5.54
Rot. Bonds2

About 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 79730541) has the molecular formula C16H15ClF2S and a molecular weight of 312.81 g/mol. Its IUPAC name is 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID79730541
Molecular FormulaC16H15ClF2S
Molecular Weight312.81 g/mol
Exact Mass312.06
IUPAC Name2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCc1cc(C(Cl)c2cc3c(s2)CCCC3)c(F)cc1F
InChIInChI=1S/C16H15ClF2S/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h6-8,16H,2-5H2,1H3
InChIKeyLTHOABONLVHVOE-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.81
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 79747150
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63436385
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115852609
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63443871
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
(2,4-difluoro-5-methylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260584
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63434660

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 79730541) is 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is Cc1cc(C(Cl)c2cc3c(s2)CCCC3)c(F)cc1F.
What is the InChIKey of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is LTHOABONLVHVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2S/c1-9-6-11(13(19)8-12(9)18)16(17)15-7-10-4-2-3-5-14(10)20-15/h6-8,16H,2-5H2,1H3.
What are the key properties of 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 312.81 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 79730541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).