[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol

C15H21BrOS — CID 113303065

IUPAC[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol
SMILESCC(C)c1cc(Br)ccc1OCC1(CS)CCC1
InChIInChI=1S/C15H21BrOS/c1-11(2)13-8-12(16)4-5-14(13)17-9-15(10-18)6-3-7-15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyQYCZNEJEUZYTAN-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.05
Rot. Bonds5

About [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol

[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol (PubChem CID 113303065) has the molecular formula C15H21BrOS and a molecular weight of 329.30 g/mol. Its IUPAC name is [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol
PubChem CID113303065
Molecular FormulaC15H21BrOS
Molecular Weight329.30 g/mol
Exact Mass328.05
IUPAC Name[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol
SMILESCC(C)c1cc(Br)ccc1OCC1(CS)CCC1
InChIInChI=1S/C15H21BrOS/c1-11(2)13-8-12(16)4-5-14(13)17-9-15(10-18)6-3-7-15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyQYCZNEJEUZYTAN-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.05
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

[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
CID 115403065
2-[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 113303039
1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 79004930
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 115402495
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
4-bromo-1-[2-(2-methoxyethoxy)ethoxy]-2-propan-2-ylbenzene
CID 113302957
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
5-(4-bromo-2-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 115402776
4-bromo-2-propan-2-yl-1-propan-2-yloxybenzene
CID 22039362

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol?
The IUPAC name of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol (CID 113303065) is [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol.
What is the SMILES notation for [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol?
The canonical SMILES for [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol is CC(C)c1cc(Br)ccc1OCC1(CS)CCC1.
What is the InChIKey of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol?
The InChIKey is QYCZNEJEUZYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrOS/c1-11(2)13-8-12(16)4-5-14(13)17-9-15(10-18)6-3-7-15/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol?
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol has a molecular weight of 329.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclobutyl]methanethiol is sourced from PubChem (CID 113303065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).