[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol

C11H12Cl2S — CID 174261126

IUPAC[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol
SMILESSCC1CCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2S/c12-10-4-2-7(5-11(10)13)9-3-1-8(9)6-14/h2,4-5,8-9,14H,1,3,6H2
InChIKeyZGCRRHRKOYXLTP-UHFFFAOYSA-N
MW247.19 g/mol
LogP4.42
Rot. Bonds2

About [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol

[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol (PubChem CID 174261126) has the molecular formula C11H12Cl2S and a molecular weight of 247.19 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol
PubChem CID174261126
Molecular FormulaC11H12Cl2S
Molecular Weight247.19 g/mol
Exact Mass246.00
IUPAC Name[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol
SMILESSCC1CCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2S/c12-10-4-2-7(5-11(10)13)9-3-1-8(9)6-14/h2,4-5,8-9,14H,1,3,6H2
InChIKeyZGCRRHRKOYXLTP-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dichlorophenyl)cyclopentyl]methanamine
CID 81010012
4-(3-bromo-2-methylcyclopentyl)-1,2-dichlorobenzene
CID 64909036
[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methanamine
CID 94556817
N-[[2-(3,4-dichlorophenyl)cyclohexyl]methyl]propan-2-amine
CID 81024326
2-[2-(3,4-dichlorophenyl)cyclopropyl]ethanol
CID 19770015
[4-(3,4-dichlorophenyl)-1-methylpiperidin-3-yl]methanol
CID 10401105
4-(2-bromocyclopentyl)-1,2-dichlorobenzene
CID 63511309
3-(3,4-dichlorophenyl)-2-ethylcyclobutan-1-amine
CID 81415877
N-[[2-(3-chloro-4-methylphenyl)cyclobutyl]methyl]propan-1-amine
CID 107561131
N-[[2-(3,4-dichlorophenyl)-4-propylcyclohexyl]methyl]ethanamine
CID 81034507
3-(3,4-dichlorophenyl)cyclopentan-1-ol
CID 64516023
2-(3,4-dichlorophenyl)-N-ethylcycloheptan-1-amine
CID 55197274

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol?
The IUPAC name of [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol (CID 174261126) is [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol.
What is the SMILES notation for [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol?
The canonical SMILES for [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol is SCC1CCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol?
The InChIKey is ZGCRRHRKOYXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2S/c12-10-4-2-7(5-11(10)13)9-3-1-8(9)6-14/h2,4-5,8-9,14H,1,3,6H2.
What are the key properties of [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol?
[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol has a molecular weight of 247.19 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)cyclobutyl]methanethiol is sourced from PubChem (CID 174261126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).