3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol

C13H23NS — CID 139775115

IUPAC3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol
SMILESCC1C(CCCS)=CC=CC1(C)N(C)C
InChIInChI=1S/C13H23NS/c1-11-12(8-6-10-15)7-5-9-13(11,2)14(3)4/h5,7,9,11,15H,6,8,10H2,1-4H3
InChIKeyJRKNYFUZTFPNMX-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.15
Rot. Bonds4

About 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol

3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol (PubChem CID 139775115) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol
PubChem CID139775115
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol
SMILESCC1C(CCCS)=CC=CC1(C)N(C)C
InChIInChI=1S/C13H23NS/c1-11-12(8-6-10-15)7-5-9-13(11,2)14(3)4/h5,7,9,11,15H,6,8,10H2,1-4H3
InChIKeyJRKNYFUZTFPNMX-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.15
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-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol?
The IUPAC name of 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol (CID 139775115) is 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol.
What is the SMILES notation for 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol?
The canonical SMILES for 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol is CC1C(CCCS)=CC=CC1(C)N(C)C.
What is the InChIKey of 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol?
The InChIKey is JRKNYFUZTFPNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11-12(8-6-10-15)7-5-9-13(11,2)14(3)4/h5,7,9,11,15H,6,8,10H2,1-4H3.
What are the key properties of 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol?
3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol has a molecular weight of 225.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylamino)-5,6-dimethylcyclohexa-1,3-dien-1-yl]propane-1-thiol is sourced from PubChem (CID 139775115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).