1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol

C14H21ClO2S — CID 116779702

IUPAC1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
SMILESCCC(CC)(OC)C(O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H21ClO2S/c1-4-14(5-2,17-3)13(16)10-18-12-8-6-7-11(15)9-12/h6-9,13,16H,4-5,10H2,1-3H3
InChIKeyJJXKKZLFOWQMAT-UHFFFAOYSA-N
MW288.84 g/mol
LogP4.00
Rot. Bonds7

About 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol

1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol (PubChem CID 116779702) has the molecular formula C14H21ClO2S and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
PubChem CID116779702
Molecular FormulaC14H21ClO2S
Molecular Weight288.84 g/mol
Exact Mass288.10
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
SMILESCCC(CC)(OC)C(O)CSc1cccc(Cl)c1
InChIInChI=1S/C14H21ClO2S/c1-4-14(5-2,17-3)13(16)10-18-12-8-6-7-11(15)9-12/h6-9,13,16H,4-5,10H2,1-3H3
InChIKeyJJXKKZLFOWQMAT-UHFFFAOYSA-N
XLogP4.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 116732128
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
2-(3-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanol
CID 66148345
2-(3-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66147302
1-(3-chlorophenyl)sulfanylbutan-2-ylhydrazine
CID 105237904
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
[1-(3-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-yl]hydrazine
CID 105237970
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
1-(3-chlorophenyl)sulfanyl-4-(diethylamino)butan-2-ol
CID 66148129
1-(3-chlorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79180280
[2-(3-chlorophenyl)sulfanyl-1-(3-ethoxyphenyl)ethyl]hydrazine
CID 105237806

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol (CID 116779702) is 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol is CCC(CC)(OC)C(O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol?
The InChIKey is JJXKKZLFOWQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2S/c1-4-14(5-2,17-3)13(16)10-18-12-8-6-7-11(15)9-12/h6-9,13,16H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol?
1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol has a molecular weight of 288.84 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol is sourced from PubChem (CID 116779702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).