1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium

C15H25S+ — CID 140617670

IUPAC1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium
SMILESCC(C)(C)C1=CC=C([S+]2CCCCC2)CC1
InChIInChI=1S/C15H25S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16/h7,9H,4-6,8,10-12H2,1-3H3/q+1
InChIKeyITADACPEHVCKHD-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.44
Rot. Bonds1

About 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium

1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium (PubChem CID 140617670) has the molecular formula C15H25S+ and a molecular weight of 237.43 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium
PubChem CID140617670
Molecular FormulaC15H25S+
Molecular Weight237.43 g/mol
Exact Mass237.17
IUPAC Name1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium
SMILESCC(C)(C)C1=CC=C([S+]2CCCCC2)CC1
InChIInChI=1S/C15H25S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16/h7,9H,4-6,8,10-12H2,1-3H3/q+1
InChIKeyITADACPEHVCKHD-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium?
The IUPAC name of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium (CID 140617670) is 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium?
The canonical SMILES for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium is CC(C)(C)C1=CC=C([S+]2CCCCC2)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium?
The InChIKey is ITADACPEHVCKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25S/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16/h7,9H,4-6,8,10-12H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium?
1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium has a molecular weight of 237.43 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium is sourced from PubChem (CID 140617670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).