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

C18H27BrOS — CID 115403065

IUPAC[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
SMILESCC(C)c1cc(Br)ccc1OCC1(CS)CCCCCC1
InChIInChI=1S/C18H27BrOS/c1-14(2)16-11-15(19)7-8-17(16)20-12-18(13-21)9-5-3-4-6-10-18/h7-8,11,14,21H,3-6,9-10,12-13H2,1-2H3
InChIKeyQZBYWKVKXUZNNX-UHFFFAOYSA-N
MW371.38 g/mol
LogP6.22
Rot. Bonds5

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

[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol (PubChem CID 115403065) has the molecular formula C18H27BrOS and a molecular weight of 371.38 g/mol. Its IUPAC name is [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol.

Molecular Properties

Compound Name[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
PubChem CID115403065
Molecular FormulaC18H27BrOS
Molecular Weight371.38 g/mol
Exact Mass370.10
IUPAC Name[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol
SMILESCC(C)c1cc(Br)ccc1OCC1(CS)CCCCCC1
InChIInChI=1S/C18H27BrOS/c1-14(2)16-11-15(19)7-8-17(16)20-12-18(13-21)9-5-3-4-6-10-18/h7-8,11,14,21H,3-6,9-10,12-13H2,1-2H3
InChIKeyQZBYWKVKXUZNNX-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 56.22
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]cyclobutyl]methanethiol
CID 113303065
1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 79004930
2-[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cyclopropyl]acetic acid
CID 113303039
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064
1-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 102949274
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
1-[(5-bromo-2-chlorophenoxy)methyl]-1-(bromomethyl)cycloheptane
CID 65010650
[1-[(4-bromo-3-methylphenoxy)methyl]cyclohexyl]methanethiol
CID 83135175
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1,3-dioxane
CID 115402495
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol?
The IUPAC name of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol (CID 115403065) is [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol.
What is the SMILES notation for [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol?
The canonical SMILES for [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol is CC(C)c1cc(Br)ccc1OCC1(CS)CCCCCC1.
What is the InChIKey of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol?
The InChIKey is QZBYWKVKXUZNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrOS/c1-14(2)16-11-15(19)7-8-17(16)20-12-18(13-21)9-5-3-4-6-10-18/h7-8,11,14,21H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of [1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol?
[1-[(4-bromo-2-propan-2-ylphenoxy)methyl]cycloheptyl]methanethiol has a molecular weight of 371.38 g/mol, XLogP of 6.22, 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]cycloheptyl]methanethiol is sourced from PubChem (CID 115403065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).