4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol

C12H17NO2S — CID 168930817

IUPAC4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol
SMILESCOc1cc(CC2(N)CC2)c(OC)cc1S
InChIInChI=1S/C12H17NO2S/c1-14-9-6-11(16)10(15-2)5-8(9)7-12(13)3-4-12/h5-6,16H,3-4,7,13H2,1-2H3
InChIKeyMSZUQAOPAIACNS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.03
Rot. Bonds4

About 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol

4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol (PubChem CID 168930817) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol.

Molecular Properties

Compound Name4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol
PubChem CID168930817
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol
SMILESCOc1cc(CC2(N)CC2)c(OC)cc1S
InChIInChI=1S/C12H17NO2S/c1-14-9-6-11(16)10(15-2)5-8(9)7-12(13)3-4-12/h5-6,16H,3-4,7,13H2,1-2H3
InChIKeyMSZUQAOPAIACNS-UHFFFAOYSA-N
XLogP2.03
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethyl-2,5-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117343094
1-[(4,5-dimethoxy-2-methylphenyl)methyl]cyclopropan-1-amine
CID 105423331
1-[[5-bromo-4-methoxy-2-(methoxymethyl)phenyl]methyl]cyclopropan-1-amine
CID 117483540
1-[(5-chloro-2,3-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117356301
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 66783478
1-[(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methyl]cyclopropan-1-amine
CID 117499584
1-[(2-methoxy-5-methylphenyl)methyl]cycloheptan-1-amine
CID 55042036
1-[(5-chloro-2-fluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117331427
1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117346889
1-[[2,3-dimethoxy-5-(methoxymethyl)phenyl]methyl]cyclopropan-1-amine
CID 117381745
1-[(2,3-dimethoxy-5-propan-2-ylphenyl)methyl]cyclopropan-1-amine
CID 117376984
1-[(2-methoxy-5-methylphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65084029

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol?
The IUPAC name of 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol (CID 168930817) is 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol.
What is the SMILES notation for 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol?
The canonical SMILES for 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol is COc1cc(CC2(N)CC2)c(OC)cc1S.
What is the InChIKey of 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol?
The InChIKey is MSZUQAOPAIACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-9-6-11(16)10(15-2)5-8(9)7-12(13)3-4-12/h5-6,16H,3-4,7,13H2,1-2H3.
What are the key properties of 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol?
4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol has a molecular weight of 239.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocyclopropyl)methyl]-2,5-dimethoxybenzenethiol is sourced from PubChem (CID 168930817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).