[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol

C13H20O2S — CID 123919756

IUPAC[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
SMILESCOc1cc(CS)ccc1OCCC(C)C
InChIInChI=1S/C13H20O2S/c1-10(2)6-7-15-12-5-4-11(9-16)8-13(12)14-3/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeySEAAIQCBTPTEPU-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.55
Rot. Bonds6

About [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol

[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol (PubChem CID 123919756) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol.

Molecular Properties

Compound Name[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
PubChem CID123919756
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
SMILESCOc1cc(CS)ccc1OCCC(C)C
InChIInChI=1S/C13H20O2S/c1-10(2)6-7-15-12-5-4-11(9-16)8-13(12)14-3/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeySEAAIQCBTPTEPU-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61484059
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61484060
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
1-(5-chloro-3-methylpentoxy)-4-ethyl-2-methoxybenzene
CID 107664504
N-ethyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethanamine
CID 43279451
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol?
The IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol (CID 123919756) is [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol.
What is the SMILES notation for [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol?
The canonical SMILES for [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol is COc1cc(CS)ccc1OCCC(C)C.
What is the InChIKey of [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol?
The InChIKey is SEAAIQCBTPTEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-10(2)6-7-15-12-5-4-11(9-16)8-13(12)14-3/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol?
[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol has a molecular weight of 240.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol is sourced from PubChem (CID 123919756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).