2-[4-(2-methylpropoxy)phenyl]ethanethiol

C12H18OS — CID 95441132

IUPAC2-[4-(2-methylpropoxy)phenyl]ethanethiol
SMILESCC(C)COc1ccc(CCS)cc1
InChIInChI=1S/C12H18OS/c1-10(2)9-13-12-5-3-11(4-6-12)7-8-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyWIAGZPKIBPBFMK-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-(2-methylpropoxy)phenyl]ethanethiol

2-[4-(2-methylpropoxy)phenyl]ethanethiol (PubChem CID 95441132) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 2-[4-(2-methylpropoxy)phenyl]ethanethiol.

Molecular Properties

Compound Name2-[4-(2-methylpropoxy)phenyl]ethanethiol
PubChem CID95441132
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name2-[4-(2-methylpropoxy)phenyl]ethanethiol
SMILESCC(C)COc1ccc(CCS)cc1
InChIInChI=1S/C12H18OS/c1-10(2)9-13-12-5-3-11(4-6-12)7-8-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyWIAGZPKIBPBFMK-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylpropoxy)phenyl]ethanethiol 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-(2-chloroethyl)-4-(2-methylpropoxy)benzene
CID 96658060
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
3-[4-(2-methylpropoxy)phenyl]propanehydrazide
CID 164513636
2-methyl-1-[4-(2-methylpropoxy)phenyl]propan-2-amine
CID 95444849
1-[2-[4-(2-methylpropoxy)phenyl]ethyl]piperazine
CID 82263292
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
1-[2-(2-methylpropoxy)ethoxy]-4-propylbenzene
CID 134183971
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropoxy)phenyl]ethanethiol?
The IUPAC name of 2-[4-(2-methylpropoxy)phenyl]ethanethiol (CID 95441132) is 2-[4-(2-methylpropoxy)phenyl]ethanethiol.
What is the SMILES notation for 2-[4-(2-methylpropoxy)phenyl]ethanethiol?
The canonical SMILES for 2-[4-(2-methylpropoxy)phenyl]ethanethiol is CC(C)COc1ccc(CCS)cc1.
What is the InChIKey of 2-[4-(2-methylpropoxy)phenyl]ethanethiol?
The InChIKey is WIAGZPKIBPBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-10(2)9-13-12-5-3-11(4-6-12)7-8-14/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropoxy)phenyl]ethanethiol?
2-[4-(2-methylpropoxy)phenyl]ethanethiol has a molecular weight of 210.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropoxy)phenyl]ethanethiol is sourced from PubChem (CID 95441132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).