4-(2-methylphenoxy)butane-1-thiol

C11H16OS — CID 2063623

IUPAC4-(2-methylphenoxy)butane-1-thiol
SMILESCc1ccccc1OCCCCS
InChIInChI=1S/C11H16OS/c1-10-6-2-3-7-11(10)12-8-4-5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyPJLXDWSVGKUBNB-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.08
Rot. Bonds5

About 4-(2-methylphenoxy)butane-1-thiol

4-(2-methylphenoxy)butane-1-thiol (PubChem CID 2063623) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 4-(2-methylphenoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(2-methylphenoxy)butane-1-thiol
PubChem CID2063623
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name4-(2-methylphenoxy)butane-1-thiol
SMILESCc1ccccc1OCCCCS
InChIInChI=1S/C11H16OS/c1-10-6-2-3-7-11(10)12-8-4-5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyPJLXDWSVGKUBNB-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
2-[4-(2-methylphenoxy)butoxy]ethanamine
CID 82352615
1-ethoxy-4-[4-(2-methylphenoxy)butoxy]benzene
CID 2283423
5-[2-(5-sulfanylpentoxy)phenyl]pentane-1-thiol
CID 147977674
7-(2-methylphenoxy)heptanoic acid
CID 92930643
N,N-diethyl-5-(2-methylphenoxy)pentan-1-amine
CID 2058755
N-ethyl-5-(2-methylphenoxy)pentan-1-amine
CID 62452397
4-fluoro-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095998
3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)butane-1-thiol?
The IUPAC name of 4-(2-methylphenoxy)butane-1-thiol (CID 2063623) is 4-(2-methylphenoxy)butane-1-thiol.
What is the SMILES notation for 4-(2-methylphenoxy)butane-1-thiol?
The canonical SMILES for 4-(2-methylphenoxy)butane-1-thiol is Cc1ccccc1OCCCCS.
What is the InChIKey of 4-(2-methylphenoxy)butane-1-thiol?
The InChIKey is PJLXDWSVGKUBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-10-6-2-3-7-11(10)12-8-4-5-9-13/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 4-(2-methylphenoxy)butane-1-thiol?
4-(2-methylphenoxy)butane-1-thiol has a molecular weight of 196.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)butane-1-thiol is sourced from PubChem (CID 2063623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).