4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol

C13H23NS — CID 139775122

IUPAC4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol
SMILESCN(C)C1(C)C=CC=CC1CCCCS
InChIInChI=1S/C13H23NS/c1-13(14(2)3)10-6-4-8-12(13)9-5-7-11-15/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3
InChIKeyHFNTYPNFWATQDC-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.15
Rot. Bonds5

About 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol

4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol (PubChem CID 139775122) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol
PubChem CID139775122
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol
SMILESCN(C)C1(C)C=CC=CC1CCCCS
InChIInChI=1S/C13H23NS/c1-13(14(2)3)10-6-4-8-12(13)9-5-7-11-15/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3
InChIKeyHFNTYPNFWATQDC-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol?
The IUPAC name of 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol (CID 139775122) is 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol.
What is the SMILES notation for 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol?
The canonical SMILES for 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol is CN(C)C1(C)C=CC=CC1CCCCS.
What is the InChIKey of 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol?
The InChIKey is HFNTYPNFWATQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-13(14(2)3)10-6-4-8-12(13)9-5-7-11-15/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3.
What are the key properties of 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol?
4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol has a molecular weight of 225.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol is sourced from PubChem (CID 139775122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).