2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol

C13H22S — CID 91006508

IUPAC2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol
SMILESCC(C)(C)C1=CC=C(C(C)(C)S)CC1
InChIInChI=1S/C13H22S/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14/h6,8,14H,7,9H2,1-5H3
InChIKeyRJBMWEXVNPJTQO-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.39
Rot. Bonds1

About 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol

2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol (PubChem CID 91006508) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol
PubChem CID91006508
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol
SMILESCC(C)(C)C1=CC=C(C(C)(C)S)CC1
InChIInChI=1S/C13H22S/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14/h6,8,14H,7,9H2,1-5H3
InChIKeyRJBMWEXVNPJTQO-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol?
The IUPAC name of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol (CID 91006508) is 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol.
What is the SMILES notation for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol?
The canonical SMILES for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol is CC(C)(C)C1=CC=C(C(C)(C)S)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol?
The InChIKey is RJBMWEXVNPJTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-12(2,3)10-6-8-11(9-7-10)13(4,5)14/h6,8,14H,7,9H2,1-5H3.
What are the key properties of 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol?
2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol has a molecular weight of 210.39 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexa-1,3-dien-1-yl)propane-2-thiol is sourced from PubChem (CID 91006508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).