5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol

C14H22S — CID 130251713

IUPAC5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol
SMILESC=C(C)C(C)(C)C1=C=C(C)C(C)C(S)C1
InChIInChI=1S/C14H22S/c1-9(2)14(5,6)12-7-10(3)11(4)13(15)8-12/h11,13,15H,1,8H2,2-6H3
InChIKeyPRZDSLKFLFCBQQ-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.40
Rot. Bonds2

About 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol

5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol (PubChem CID 130251713) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol.

Molecular Properties

Compound Name5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol
PubChem CID130251713
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol
SMILESC=C(C)C(C)(C)C1=C=C(C)C(C)C(S)C1
InChIInChI=1S/C14H22S/c1-9(2)14(5,6)12-7-10(3)11(4)13(15)8-12/h11,13,15H,1,8H2,2-6H3
InChIKeyPRZDSLKFLFCBQQ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
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CID 12400865
5-Methyl-2-prop-1-en-2-ylcyclohexane-1-thiol
CID 20583882
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CID 21388153
(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexane-1-thiol
CID 59062062
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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol?
The IUPAC name of 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol (CID 130251713) is 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol.
What is the SMILES notation for 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol?
The canonical SMILES for 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol is C=C(C)C(C)(C)C1=C=C(C)C(C)C(S)C1.
What is the InChIKey of 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol?
The InChIKey is PRZDSLKFLFCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-9(2)14(5,6)12-7-10(3)11(4)13(15)8-12/h11,13,15H,1,8H2,2-6H3.
What are the key properties of 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol?
5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol has a molecular weight of 222.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol is sourced from PubChem (CID 130251713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).