4-(diethylamino)cyclohexa-1,3-diene-1-thiol

C10H17NS — CID 138510738

IUPAC4-(diethylamino)cyclohexa-1,3-diene-1-thiol
SMILESCCN(CC)C1=CC=C(S)CC1
InChIInChI=1S/C10H17NS/c1-3-11(4-2)9-5-7-10(12)8-6-9/h5,7,12H,3-4,6,8H2,1-2H3
InChIKeyCWZSIMGDBDXGBE-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.82
Rot. Bonds3

About 4-(diethylamino)cyclohexa-1,3-diene-1-thiol

4-(diethylamino)cyclohexa-1,3-diene-1-thiol (PubChem CID 138510738) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 4-(diethylamino)cyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name4-(diethylamino)cyclohexa-1,3-diene-1-thiol
PubChem CID138510738
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name4-(diethylamino)cyclohexa-1,3-diene-1-thiol
SMILESCCN(CC)C1=CC=C(S)CC1
InChIInChI=1S/C10H17NS/c1-3-11(4-2)9-5-7-10(12)8-6-9/h5,7,12H,3-4,6,8H2,1-2H3
InChIKeyCWZSIMGDBDXGBE-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 4-(diethylamino)cyclohexa-1,3-diene-1-thiol?
The IUPAC name of 4-(diethylamino)cyclohexa-1,3-diene-1-thiol (CID 138510738) is 4-(diethylamino)cyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 4-(diethylamino)cyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 4-(diethylamino)cyclohexa-1,3-diene-1-thiol is CCN(CC)C1=CC=C(S)CC1.
What is the InChIKey of 4-(diethylamino)cyclohexa-1,3-diene-1-thiol?
The InChIKey is CWZSIMGDBDXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-11(4-2)9-5-7-10(12)8-6-9/h5,7,12H,3-4,6,8H2,1-2H3.
What are the key properties of 4-(diethylamino)cyclohexa-1,3-diene-1-thiol?
4-(diethylamino)cyclohexa-1,3-diene-1-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)cyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 138510738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).