3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene

C24H38Cl2OS2 — CID 143611482

IUPAC3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene
SMILESCC.CC.CCCc1ccc(C)s1.Oc1cc(Cl)cc(SCC2CCC(Cl)C2)c1
InChIInChI=1S/C12H14Cl2OS.C8H12S.2C2H6/c13-9-2-1-8(3-9)7-16-12-5-10(14)4-11(15)6-12;1-3-4-8-6-5-7(2)9-8;2*1-2/h4-6,8-9,15H,1-3,7H2;5-6H,3-4H2,1-2H3;2*1-2H3
InChIKeyPNQDAEHWTFYJOD-UHFFFAOYSA-N
MW477.61 g/mol
LogP9.61
Rot. Bonds5

About 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene

3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene (PubChem CID 143611482) has the molecular formula C24H38Cl2OS2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene.

Molecular Properties

Compound Name3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene
PubChem CID143611482
Molecular FormulaC24H38Cl2OS2
Molecular Weight477.61 g/mol
Exact Mass476.17
IUPAC Name3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene
SMILESCC.CC.CCCc1ccc(C)s1.Oc1cc(Cl)cc(SCC2CCC(Cl)C2)c1
InChIInChI=1S/C12H14Cl2OS.C8H12S.2C2H6/c13-9-2-1-8(3-9)7-16-12-5-10(14)4-11(15)6-12;1-3-4-8-6-5-7(2)9-8;2*1-2/h4-6,8-9,15H,1-3,7H2;5-6H,3-4H2,1-2H3;2*1-2H3
InChIKeyPNQDAEHWTFYJOD-UHFFFAOYSA-N
XLogP9.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 59.61
H-Bond Donors ≤ 51
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 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene?
The IUPAC name of 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene (CID 143611482) is 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene.
What is the SMILES notation for 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene?
The canonical SMILES for 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene is CC.CC.CCCc1ccc(C)s1.Oc1cc(Cl)cc(SCC2CCC(Cl)C2)c1.
What is the InChIKey of 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene?
The InChIKey is PNQDAEHWTFYJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2OS.C8H12S.2C2H6/c13-9-2-1-8(3-9)7-16-12-5-10(14)4-11(15)6-12;1-3-4-8-6-5-7(2)9-8;2*1-2/h4-6,8-9,15H,1-3,7H2;5-6H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene?
3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene has a molecular weight of 477.61 g/mol, XLogP of 9.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(3-chlorocyclopentyl)methylsulfanyl]phenol;ethane;2-methyl-5-propylthiophene is sourced from PubChem (CID 143611482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).