2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol

C20H24Cl2O2S — CID 134811707

IUPAC2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
SMILESCc1cccc(CC(Cl)CSCC(Cl)Cc2cccc(C)c2O)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-13-5-3-7-15(19(13)23)9-17(21)11-25-12-18(22)10-16-8-4-6-14(2)20(16)24/h3-8,17-18,23-24H,9-12H2,1-2H3
InChIKeyRWKHHSNDKMDGIP-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.45
Rot. Bonds8

About 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol

2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol (PubChem CID 134811707) has the molecular formula C20H24Cl2O2S and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol.

Molecular Properties

Compound Name2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
PubChem CID134811707
Molecular FormulaC20H24Cl2O2S
Molecular Weight399.38 g/mol
Exact Mass398.09
IUPAC Name2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
SMILESCc1cccc(CC(Cl)CSCC(Cl)Cc2cccc(C)c2O)c1O
InChIInChI=1S/C20H24Cl2O2S/c1-13-5-3-7-15(19(13)23)9-17(21)11-25-12-18(22)10-16-8-4-6-14(2)20(16)24/h3-8,17-18,23-24H,9-12H2,1-2H3
InChIKeyRWKHHSNDKMDGIP-UHFFFAOYSA-N
XLogP5.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-methylpropylsulfanylmethyl)phenol
CID 141259421
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
CID 141259471
2-[(E)-3-chloroprop-2-enyl]-6-methylphenol
CID 13459628
2-(2-bromoethyl)-6-methylphenol
CID 21464053
2-[[bis[(2-hydroxy-3-methylphenyl)methyl]-methylsilyl]methyl]-6-methylphenol
CID 71653781
tris[(2-hydroxy-3-methylphenyl)methyl]-methylazanium
CID 140618052
2-(2,2-dimethylpropyl)-6-methylphenol
CID 22013258

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol?
The IUPAC name of 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol (CID 134811707) is 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol.
What is the SMILES notation for 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol?
The canonical SMILES for 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol is Cc1cccc(CC(Cl)CSCC(Cl)Cc2cccc(C)c2O)c1O.
What is the InChIKey of 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol?
The InChIKey is RWKHHSNDKMDGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O2S/c1-13-5-3-7-15(19(13)23)9-17(21)11-25-12-18(22)10-16-8-4-6-14(2)20(16)24/h3-8,17-18,23-24H,9-12H2,1-2H3.
What are the key properties of 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol?
2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol has a molecular weight of 399.38 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol is sourced from PubChem (CID 134811707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).