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

C13H19ClO2S — CID 79699095

IUPAC2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol
SMILESCCC(C)SCC(O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H19ClO2S/c1-4-9(2)17-8-12(15)10-5-6-11(14)13(7-10)16-3/h5-7,9,12,15H,4,8H2,1-3H3
InChIKeyMXQVNUGRMPNXBV-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.91
Rot. Bonds6

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

2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol (PubChem CID 79699095) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol
PubChem CID79699095
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol
SMILESCCC(C)SCC(O)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H19ClO2S/c1-4-9(2)17-8-12(15)10-5-6-11(14)13(7-10)16-3/h5-7,9,12,15H,4,8H2,1-3H3
InChIKeyMXQVNUGRMPNXBV-UHFFFAOYSA-N
XLogP3.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-1-(3-chloro-4-methylphenyl)ethanol
CID 107560040
1-(4-chloro-3-methoxyphenyl)-3-methylbutan-1-ol
CID 79699856
1-(4-chloro-3-methoxyphenyl)decan-1-ol
CID 115817958
1-(4-chloro-3-methoxyphenyl)octan-1-ol
CID 79697126
1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-ol
CID 79699849
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
2-butan-2-ylsulfanyl-1-naphthalen-2-ylethanol
CID 65136583
2-butan-2-ylsulfanyl-1-(2,5-dimethoxyphenyl)ethanol
CID 65136288
1-(4-chloro-3-methoxyphenyl)-3-phenylbutan-1-ol
CID 79700071
1-(4-chloro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 79697692
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol
CID 65134806

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol (CID 79699095) is 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol is CCC(C)SCC(O)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol?
The InChIKey is MXQVNUGRMPNXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-4-9(2)17-8-12(15)10-5-6-11(14)13(7-10)16-3/h5-7,9,12,15H,4,8H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol?
2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol has a molecular weight of 274.81 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(4-chloro-3-methoxyphenyl)ethanol is sourced from PubChem (CID 79699095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).