(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol

C11H17NO2S — CID 116909365

IUPAC(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol
SMILESCOc1ccc(C(S)N(C)C)cc1OC
InChIInChI=1S/C11H17NO2S/c1-12(2)11(15)8-5-6-9(13-3)10(7-8)14-4/h5-7,11,15H,1-4H3
InChIKeySNMZJPYKQZFLAK-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.19
Rot. Bonds4

About (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol

(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol (PubChem CID 116909365) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol
PubChem CID116909365
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol
SMILESCOc1ccc(C(S)N(C)C)cc1OC
InChIInChI=1S/C11H17NO2S/c1-12(2)11(15)8-5-6-9(13-3)10(7-8)14-4/h5-7,11,15H,1-4H3
InChIKeySNMZJPYKQZFLAK-UHFFFAOYSA-N
XLogP2.19
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62682391
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol?
The IUPAC name of (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol (CID 116909365) is (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol?
The canonical SMILES for (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol is COc1ccc(C(S)N(C)C)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol?
The InChIKey is SNMZJPYKQZFLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-12(2)11(15)8-5-6-9(13-3)10(7-8)14-4/h5-7,11,15H,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol?
(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol has a molecular weight of 227.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(dimethylamino)methanethiol is sourced from PubChem (CID 116909365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).