2-methyl-6-(3-methylbutylsulfanylmethyl)phenol

C13H20OS — CID 141259471

IUPAC2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
SMILESCc1cccc(CSCCC(C)C)c1O
InChIInChI=1S/C13H20OS/c1-10(2)7-8-15-9-12-6-4-5-11(3)13(12)14/h4-6,10,14H,7-9H2,1-3H3
InChIKeyRTNJLBODNDXOFX-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.98
Rot. Bonds5

About 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol

2-methyl-6-(3-methylbutylsulfanylmethyl)phenol (PubChem CID 141259471) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
PubChem CID141259471
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
SMILESCc1cccc(CSCCC(C)C)c1O
InChIInChI=1S/C13H20OS/c1-10(2)7-8-15-9-12-6-4-5-11(3)13(12)14/h4-6,10,14H,7-9H2,1-3H3
InChIKeyRTNJLBODNDXOFX-UHFFFAOYSA-N
XLogP3.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2-methylpropylsulfanylmethyl)phenol
CID 141259421
2-methyl-6-[(5-methylhexan-2-ylamino)methyl]phenol
CID 112553862
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-methyl-6-(3-methylbutyl)aniline
CID 105437241
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
CID 134811707
6-ethyl-3-methyl-2,4-bis(octylsulfanyl)phenol;2-methyl-6-(octylsulfanylmethyl)phenol
CID 87880977
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol?
The IUPAC name of 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol (CID 141259471) is 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol.
What is the SMILES notation for 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol?
The canonical SMILES for 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol is Cc1cccc(CSCCC(C)C)c1O.
What is the InChIKey of 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol?
The InChIKey is RTNJLBODNDXOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-10(2)7-8-15-9-12-6-4-5-11(3)13(12)14/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol?
2-methyl-6-(3-methylbutylsulfanylmethyl)phenol has a molecular weight of 224.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylbutylsulfanylmethyl)phenol is sourced from PubChem (CID 141259471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).