ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate

C11H17NOS — CID 142337578

IUPACethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate
SMILESCC.CNc1ccc(C)cc1SC=O
InChIInChI=1S/C9H11NOS.C2H6/c1-7-3-4-8(10-2)9(5-7)12-6-11;1-2/h3-6,10H,1-2H3;1-2H3
InChIKeyVFCCVJOMTLCENU-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.35
Rot. Bonds3

About ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate

ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate (PubChem CID 142337578) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate.

Molecular Properties

Compound Nameethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate
PubChem CID142337578
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Nameethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate
SMILESCC.CNc1ccc(C)cc1SC=O
InChIInChI=1S/C9H11NOS.C2H6/c1-7-3-4-8(10-2)9(5-7)12-6-11;1-2/h3-6,10H,1-2H3;1-2H3
InChIKeyVFCCVJOMTLCENU-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(2-methoxy-5-methylphenyl) methanethioate
CID 117033659
S-[5-(3,4-dichlorobenzoyl)-2-(methylamino)phenyl] methanethioate
CID 171827359
N-(4-methyl-2-methylsulfanylphenyl)formamide
CID 134474586
N,2,4-trimethylaniline;hydrochloride
CID 18686602
2-chloro-N,4-dimethylaniline;formaldehyde
CID 177231502
1-N,4-dimethylbenzene-1,2-diamine;ethane;molecular hydrogen
CID 144996884
N-methyl-N-[4-methyl-2-(methylamino)phenyl]formamide
CID 142044757
acetylene;ethane;2-(methylamino)benzaldehyde;1,4-xylene
CID 143924722
2-hydrazinyl-N,5-dimethylaniline
CID 149056718
ethane;2-[methyl-[[4-methyl-2-(methylamino)phenyl]methyl]amino]acetaldehyde
CID 169136376
2-(aminomethyl)-N,4-dimethylaniline
CID 82502533
N,5-dimethyl-2-propylsulfanylaniline
CID 82264987

Frequently Asked Questions

What is the IUPAC name of ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate?
The IUPAC name of ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate (CID 142337578) is ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate.
What is the SMILES notation for ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate?
The canonical SMILES for ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate is CC.CNc1ccc(C)cc1SC=O.
What is the InChIKey of ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate?
The InChIKey is VFCCVJOMTLCENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.C2H6/c1-7-3-4-8(10-2)9(5-7)12-6-11;1-2/h3-6,10H,1-2H3;1-2H3.
What are the key properties of ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate?
ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate has a molecular weight of 211.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[5-methyl-2-(methylamino)phenyl] methanethioate is sourced from PubChem (CID 142337578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).