1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol

C13H19ClO2S — CID 116779676

IUPAC1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol
SMILESCCC(C)(OC)C(O)CSc1ccccc1Cl
InChIInChI=1S/C13H19ClO2S/c1-4-13(2,16-3)12(15)9-17-11-8-6-5-7-10(11)14/h5-8,12,15H,4,9H2,1-3H3
InChIKeyLWBXHVWAGKWJKY-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol

1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol (PubChem CID 116779676) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol
PubChem CID116779676
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol
SMILESCCC(C)(OC)C(O)CSc1ccccc1Cl
InChIInChI=1S/C13H19ClO2S/c1-4-13(2,16-3)12(15)9-17-11-8-6-5-7-10(11)14/h5-8,12,15H,4,9H2,1-3H3
InChIKeyLWBXHVWAGKWJKY-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-methoxy-3-methylpentan-2-ol
CID 116751904
1-(2-chlorophenyl)sulfanyl-3-methylpentan-2-ol
CID 66152395
1-(2-chlorophenyl)-2-methoxy-2-methylbutan-1-ol
CID 116752074
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
CID 114212099
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-amine
CID 103035782
[1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-yl]hydrazine
CID 103026842
1-(4-tert-butylcyclohexyl)-2-(2-chlorophenyl)sulfanylethanol
CID 66153723
3-(2-chlorophenyl)sulfanylpropane-1,2-diol
CID 78912037
1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
CID 116779702
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
2-(2-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanol
CID 60725965
1-(2-chlorophenyl)sulfanyl-3-ethoxyhexan-2-ol
CID 116732121

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol?
The IUPAC name of 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol (CID 116779676) is 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol?
The canonical SMILES for 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol is CCC(C)(OC)C(O)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol?
The InChIKey is LWBXHVWAGKWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-4-13(2,16-3)12(15)9-17-11-8-6-5-7-10(11)14/h5-8,12,15H,4,9H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol?
1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol has a molecular weight of 274.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanyl-3-methoxy-3-methylpentan-2-ol is sourced from PubChem (CID 116779676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).