2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol

C13H19ClOS — CID 107560040

IUPAC2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol
SMILESCCC(C)SCC(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClOS/c1-4-10(3)16-8-13(15)11-6-5-9(2)12(14)7-11/h5-7,10,13,15H,4,8H2,1-3H3
InChIKeyOVQCZPNZABGZBD-UHFFFAOYSA-N
MW258.81 g/mol
LogP4.21
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol

2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol (PubChem CID 107560040) has the molecular formula C13H19ClOS and a molecular weight of 258.81 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol
PubChem CID107560040
Molecular FormulaC13H19ClOS
Molecular Weight258.81 g/mol
Exact Mass258.08
IUPAC Name2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol
SMILESCCC(C)SCC(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClOS/c1-4-10(3)16-8-13(15)11-6-5-9(2)12(14)7-11/h5-7,10,13,15H,4,8H2,1-3H3
InChIKeyOVQCZPNZABGZBD-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.81
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol
CID 79699095
2-butan-2-ylsulfanyl-1-naphthalen-2-ylethanol
CID 65136583
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 107560319
2-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)ethanol
CID 63519474
1-(3-chloro-4-methylphenyl)-2-(5-ethyl-2-pyridinyl)ethanol
CID 115822386
2-butan-2-ylsulfanyl-1-(4-cyclopropyloxyphenyl)ethanol
CID 114519052
1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-ol
CID 107562241
1-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 107562190
1-(3-chloro-4-methylphenyl)-3-phenylpropan-1-ol
CID 114979043
1-(3-chloro-4-methylphenyl)-2-cycloheptylethanol
CID 107562179
1-(3-chloro-4-methylphenyl)-2-(2-methoxyethylamino)ethanol
CID 106818725

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol (CID 107560040) is 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol is CCC(C)SCC(O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol?
The InChIKey is OVQCZPNZABGZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClOS/c1-4-10(3)16-8-13(15)11-6-5-9(2)12(14)7-11/h5-7,10,13,15H,4,8H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol?
2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol has a molecular weight of 258.81 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol is sourced from PubChem (CID 107560040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).