2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene

C17H21Cl3S — CID 79999102

IUPAC2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)c1cc(Cl)sc1Cl)(C3)C2
InChIInChI=1S/C17H21Cl3S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)11-3-12(18)21-14(11)20/h3,10,13H,4-9H2,1-2H3
InChIKeyZLJXTIQWOAZJEF-UHFFFAOYSA-N
MW363.78 g/mol
LogP7.33
Rot. Bonds2

About 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene

2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene (PubChem CID 79999102) has the molecular formula C17H21Cl3S and a molecular weight of 363.78 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
PubChem CID79999102
Molecular FormulaC17H21Cl3S
Molecular Weight363.78 g/mol
Exact Mass362.04
IUPAC Name2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)c1cc(Cl)sc1Cl)(C3)C2
InChIInChI=1S/C17H21Cl3S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)11-3-12(18)21-14(11)20/h3,10,13H,4-9H2,1-2H3
InChIKeyZLJXTIQWOAZJEF-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.78
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene (CID 79999102) is 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene is CC12CC3CC(C)(C1)CC(C(Cl)c1cc(Cl)sc1Cl)(C3)C2.
What is the InChIKey of 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The InChIKey is ZLJXTIQWOAZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)11-3-12(18)21-14(11)20/h3,10,13H,4-9H2,1-2H3.
What are the key properties of 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene has a molecular weight of 363.78 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene is sourced from PubChem (CID 79999102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).