2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol

C16H18OS — CID 57213762

IUPAC2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol
SMILESCOc1c(S)cccc1-c1ccccc1C(C)C
InChIInChI=1S/C16H18OS/c1-11(2)12-7-4-5-8-13(12)14-9-6-10-15(18)16(14)17-3/h4-11,18H,1-3H3
InChIKeyLXVHJGRDFKUWEY-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.77
Rot. Bonds3

About 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol

2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol (PubChem CID 57213762) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol.

Molecular Properties

Compound Name2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol
PubChem CID57213762
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol
SMILESCOc1c(S)cccc1-c1ccccc1C(C)C
InChIInChI=1S/C16H18OS/c1-11(2)12-7-4-5-8-13(12)14-9-6-10-15(18)16(14)17-3/h4-11,18H,1-3H3
InChIKeyLXVHJGRDFKUWEY-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,6-bis(2-propan-2-ylphenyl)phenyl] acetate
CID 101088092
2-methoxy-3-(1-methylpyrazol-4-yl)benzenethiol
CID 171086483
1-bromo-2-methoxy-3-propan-2-ylbenzene
CID 11333670
1,2-di(propan-2-yl)-3-(2-propan-2-ylphenyl)benzene;gold(1+);chloride
CID 90072599
2-[2-[6-[2-[2-methoxy-5-methyl-3-(2-propan-2-ylphenyl)phenyl]phenyl]-2-pyridinyl]phenyl]-4-methyl-6-(2-propan-2-ylphenyl)phenol
CID 154622879
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
1-tert-butyl-2-methoxy-3-propan-2-ylbenzene
CID 58817173
1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
CID 676972
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-ol
CID 117297911
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 117296766

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol?
The IUPAC name of 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol (CID 57213762) is 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol.
What is the SMILES notation for 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol?
The canonical SMILES for 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol is COc1c(S)cccc1-c1ccccc1C(C)C.
What is the InChIKey of 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol?
The InChIKey is LXVHJGRDFKUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-11(2)12-7-4-5-8-13(12)14-9-6-10-15(18)16(14)17-3/h4-11,18H,1-3H3.
What are the key properties of 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol?
2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol has a molecular weight of 258.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-propan-2-ylphenyl)benzenethiol is sourced from PubChem (CID 57213762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).