4-(1-methoxybutan-2-yloxy)benzenethiol

C11H16O2S — CID 70906550

IUPAC4-(1-methoxybutan-2-yloxy)benzenethiol
SMILESCCC(COC)Oc1ccc(S)cc1
InChIInChI=1S/C11H16O2S/c1-3-9(8-12-2)13-10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyWVXVJDOJCVPTOS-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.78
Rot. Bonds5

About 4-(1-methoxybutan-2-yloxy)benzenethiol

4-(1-methoxybutan-2-yloxy)benzenethiol (PubChem CID 70906550) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-(1-methoxybutan-2-yloxy)benzenethiol.

Molecular Properties

Compound Name4-(1-methoxybutan-2-yloxy)benzenethiol
PubChem CID70906550
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name4-(1-methoxybutan-2-yloxy)benzenethiol
SMILESCCC(COC)Oc1ccc(S)cc1
InChIInChI=1S/C11H16O2S/c1-3-9(8-12-2)13-10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyWVXVJDOJCVPTOS-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-methoxy-2-phenoxypropan-1-ol
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O-(4-pentan-3-yloxyphenyl)hydroxylamine
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3-methoxy-2-(4-propan-2-ylphenoxy)propan-1-amine
CID 103228142
1-(2-bromoethoxy)-4-pentan-3-yloxybenzene
CID 15239123
1-(chloromethyl)-4-pentan-3-yloxybenzene
CID 54051515
N-[3-methoxy-2-(4-propylphenoxy)propyl]cyclopropanamine
CID 103228649
4-heptan-2-yloxybenzenethiol
CID 19843806
3-(4-methoxyphenoxy)pentanenitrile
CID 43367830
1-chloro-4-(1-chlorobutan-2-yloxy)benzene
CID 70462784

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxybutan-2-yloxy)benzenethiol?
The IUPAC name of 4-(1-methoxybutan-2-yloxy)benzenethiol (CID 70906550) is 4-(1-methoxybutan-2-yloxy)benzenethiol.
What is the SMILES notation for 4-(1-methoxybutan-2-yloxy)benzenethiol?
The canonical SMILES for 4-(1-methoxybutan-2-yloxy)benzenethiol is CCC(COC)Oc1ccc(S)cc1.
What is the InChIKey of 4-(1-methoxybutan-2-yloxy)benzenethiol?
The InChIKey is WVXVJDOJCVPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-9(8-12-2)13-10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of 4-(1-methoxybutan-2-yloxy)benzenethiol?
4-(1-methoxybutan-2-yloxy)benzenethiol has a molecular weight of 212.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxybutan-2-yloxy)benzenethiol is sourced from PubChem (CID 70906550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).