5-(4-methylphenoxy)pentane-2-thiol

C12H18OS — CID 57005602

IUPAC5-(4-methylphenoxy)pentane-2-thiol
SMILESCc1ccc(OCCCC(C)S)cc1
InChIInChI=1S/C12H18OS/c1-10-5-7-12(8-6-10)13-9-3-4-11(2)14/h5-8,11,14H,3-4,9H2,1-2H3
InChIKeyNWNVWJKYNLGSTC-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.47
Rot. Bonds5

About 5-(4-methylphenoxy)pentane-2-thiol

5-(4-methylphenoxy)pentane-2-thiol (PubChem CID 57005602) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 5-(4-methylphenoxy)pentane-2-thiol.

Molecular Properties

Compound Name5-(4-methylphenoxy)pentane-2-thiol
PubChem CID57005602
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name5-(4-methylphenoxy)pentane-2-thiol
SMILESCc1ccc(OCCCC(C)S)cc1
InChIInChI=1S/C12H18OS/c1-10-5-7-12(8-6-10)13-9-3-4-11(2)14/h5-8,11,14H,3-4,9H2,1-2H3
InChIKeyNWNVWJKYNLGSTC-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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

6-(4-methylphenoxy)hexan-3-amine
CID 106800758
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
trimethyl-[3-[4-(3-trimethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
CID 132502739
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
2-[2-(4-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66217892
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
CID 161180549
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenoxy)pentane-2-thiol?
The IUPAC name of 5-(4-methylphenoxy)pentane-2-thiol (CID 57005602) is 5-(4-methylphenoxy)pentane-2-thiol.
What is the SMILES notation for 5-(4-methylphenoxy)pentane-2-thiol?
The canonical SMILES for 5-(4-methylphenoxy)pentane-2-thiol is Cc1ccc(OCCCC(C)S)cc1.
What is the InChIKey of 5-(4-methylphenoxy)pentane-2-thiol?
The InChIKey is NWNVWJKYNLGSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-10-5-7-12(8-6-10)13-9-3-4-11(2)14/h5-8,11,14H,3-4,9H2,1-2H3.
What are the key properties of 5-(4-methylphenoxy)pentane-2-thiol?
5-(4-methylphenoxy)pentane-2-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenoxy)pentane-2-thiol is sourced from PubChem (CID 57005602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).