3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol

C14H25NS — CID 139775121

IUPAC3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol
SMILESCCN(CC)C1(C)C=CC=CC1CCCS
InChIInChI=1S/C14H25NS/c1-4-15(5-2)14(3)11-7-6-9-13(14)10-8-12-16/h6-7,9,11,13,16H,4-5,8,10,12H2,1-3H3
InChIKeyLLAVXOIHTYBWOQ-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.54
Rot. Bonds6

About 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol

3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol (PubChem CID 139775121) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol
PubChem CID139775121
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol
SMILESCCN(CC)C1(C)C=CC=CC1CCCS
InChIInChI=1S/C14H25NS/c1-4-15(5-2)14(3)11-7-6-9-13(14)10-8-12-16/h6-7,9,11,13,16H,4-5,8,10,12H2,1-3H3
InChIKeyLLAVXOIHTYBWOQ-UHFFFAOYSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.54
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 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol?
The IUPAC name of 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol (CID 139775121) is 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol.
What is the SMILES notation for 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol?
The canonical SMILES for 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol is CCN(CC)C1(C)C=CC=CC1CCCS.
What is the InChIKey of 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol?
The InChIKey is LLAVXOIHTYBWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-4-15(5-2)14(3)11-7-6-9-13(14)10-8-12-16/h6-7,9,11,13,16H,4-5,8,10,12H2,1-3H3.
What are the key properties of 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol?
3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol has a molecular weight of 239.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(diethylamino)-6-methylcyclohexa-2,4-dien-1-yl]propane-1-thiol is sourced from PubChem (CID 139775121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).