2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol

C10H17NS — CID 134399920

IUPAC2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol
SMILESCCN(C)C1=C(S)CCC(C)=C1
InChIInChI=1S/C10H17NS/c1-4-11(3)9-7-8(2)5-6-10(9)12/h7,12H,4-6H2,1-3H3
InChIKeyYXEMHBMBVXHBRN-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.82
Rot. Bonds2

About 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol

2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol (PubChem CID 134399920) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol
PubChem CID134399920
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol
SMILESCCN(C)C1=C(S)CCC(C)=C1
InChIInChI=1S/C10H17NS/c1-4-11(3)9-7-8(2)5-6-10(9)12/h7,12H,4-6H2,1-3H3
InChIKeyYXEMHBMBVXHBRN-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol (CID 134399920) is 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol is CCN(C)C1=C(S)CCC(C)=C1.
What is the InChIKey of 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol?
The InChIKey is YXEMHBMBVXHBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-4-11(3)9-7-8(2)5-6-10(9)12/h7,12H,4-6H2,1-3H3.
What are the key properties of 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol?
2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-4-methylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 134399920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).