(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol

C18H20Cl2OS — CID 146772991

IUPAC(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
SMILESCCC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1
InChIInChI=1S/C18H20Cl2OS/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)22-2/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m0/s1
InChIKeyRSBYINBBLATIGY-YJBOKZPZSA-N
MW355.33 g/mol
LogP6.33
Rot. Bonds6

About (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol

(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol (PubChem CID 146772991) has the molecular formula C18H20Cl2OS and a molecular weight of 355.33 g/mol. Its IUPAC name is (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
PubChem CID146772991
Molecular FormulaC18H20Cl2OS
Molecular Weight355.33 g/mol
Exact Mass354.06
IUPAC Name(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
SMILESCCC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1
InChIInChI=1S/C18H20Cl2OS/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)22-2/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m0/s1
InChIKeyRSBYINBBLATIGY-YJBOKZPZSA-N
XLogP6.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.33
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol?
The IUPAC name of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol (CID 146772991) is (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol.
What is the SMILES notation for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol?
The canonical SMILES for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol is CCC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1.
What is the InChIKey of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol?
The InChIKey is RSBYINBBLATIGY-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20Cl2OS/c1-3-5-15(12-8-9-16(19)17(20)11-12)18(21)13-6-4-7-14(10-13)22-2/h4,6-11,15,18,21H,3,5H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol?
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol has a molecular weight of 355.33 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol is sourced from PubChem (CID 146772991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).