2-[(2,4-dimethylphenoxy)methyl]benzenethiol

C15H16OS — CID 54329729

IUPAC2-[(2,4-dimethylphenoxy)methyl]benzenethiol
SMILESCc1ccc(OCc2ccccc2S)c(C)c1
InChIInChI=1S/C15H16OS/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,17H,10H2,1-2H3
InChIKeySXMFSMGYYZWXER-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.17
Rot. Bonds3

About 2-[(2,4-dimethylphenoxy)methyl]benzenethiol

2-[(2,4-dimethylphenoxy)methyl]benzenethiol (PubChem CID 54329729) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenoxy)methyl]benzenethiol.

Molecular Properties

Compound Name2-[(2,4-dimethylphenoxy)methyl]benzenethiol
PubChem CID54329729
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name2-[(2,4-dimethylphenoxy)methyl]benzenethiol
SMILESCc1ccc(OCc2ccccc2S)c(C)c1
InChIInChI=1S/C15H16OS/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,17H,10H2,1-2H3
InChIKeySXMFSMGYYZWXER-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.17
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-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] propanethioate
CID 122646248
2-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 63576319
N-[[2-[(2,4-dimethylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62453998
O-[2-[(2,4-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646189
4-[(2,4-dimethylphenoxy)methyl]-2-methylquinoline
CID 79232555
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
1-[4-[(2,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 82092954
2-(2,4-dimethylphenoxy)-N-(2-sulfanylphenyl)acetamide
CID 23932880
[2-[(2,4-dimethylphenoxy)methyl]-3-pyridinyl]methanamine
CID 114199212

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]benzenethiol?
The IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]benzenethiol (CID 54329729) is 2-[(2,4-dimethylphenoxy)methyl]benzenethiol.
What is the SMILES notation for 2-[(2,4-dimethylphenoxy)methyl]benzenethiol?
The canonical SMILES for 2-[(2,4-dimethylphenoxy)methyl]benzenethiol is Cc1ccc(OCc2ccccc2S)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenoxy)methyl]benzenethiol?
The InChIKey is SXMFSMGYYZWXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,17H,10H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenoxy)methyl]benzenethiol?
2-[(2,4-dimethylphenoxy)methyl]benzenethiol has a molecular weight of 244.36 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenoxy)methyl]benzenethiol is sourced from PubChem (CID 54329729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).