(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol

C12H19NO2S — CID 116909428

IUPAC(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
SMILESCOc1cc(C(S)N(C)C)c(OC)cc1C
InChIInChI=1S/C12H19NO2S/c1-8-6-11(15-5)9(7-10(8)14-4)12(16)13(2)3/h6-7,12,16H,1-5H3
InChIKeyIDNWDAPJCCTJAV-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.50
Rot. Bonds4

About (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol

(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol (PubChem CID 116909428) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol.

Molecular Properties

Compound Name(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
PubChem CID116909428
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
SMILESCOc1cc(C(S)N(C)C)c(OC)cc1C
InChIInChI=1S/C12H19NO2S/c1-8-6-11(15-5)9(7-10(8)14-4)12(16)13(2)3/h6-7,12,16H,1-5H3
InChIKeyIDNWDAPJCCTJAV-UHFFFAOYSA-N
XLogP2.50
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.50
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

(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
amino-(2-methoxy-4,5-dimethylphenyl)methanethiol
CID 116939456
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
1-(azetidin-3-yl)-1-(2,5-dimethoxy-4-methylphenyl)-N,N-dimethylmethanamine
CID 116906242
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 116915074
1-(4-methoxy-2,5-dimethylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909230
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
2-(2,5-dimethoxy-4-methylphenyl)-2-hydroxyacetic acid
CID 23558595
1-(2-methoxy-4,5-dimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82286999
1-(4-methoxy-2,5-dimethylphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904669
(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol?
The IUPAC name of (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol (CID 116909428) is (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol.
What is the SMILES notation for (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol?
The canonical SMILES for (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol is COc1cc(C(S)N(C)C)c(OC)cc1C.
What is the InChIKey of (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol?
The InChIKey is IDNWDAPJCCTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8-6-11(15-5)9(7-10(8)14-4)12(16)13(2)3/h6-7,12,16H,1-5H3.
What are the key properties of (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol?
(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol has a molecular weight of 241.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol is sourced from PubChem (CID 116909428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).