3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol

C15H28S — CID 88552877

IUPAC3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol
SMILESCC1C2CC(C1C)C(C(C)C(C)(C)CS)C2
InChIInChI=1S/C15H28S/c1-9-10(2)13-6-12(9)7-14(13)11(3)15(4,5)8-16/h9-14,16H,6-8H2,1-5H3
InChIKeyKRRBFAUWZSANHZ-UHFFFAOYSA-N
MW240.46 g/mol
LogP4.51
Rot. Bonds3

About 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol

3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol (PubChem CID 88552877) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol
PubChem CID88552877
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol
SMILESCC1C2CC(C1C)C(C(C)C(C)(C)CS)C2
InChIInChI=1S/C15H28S/c1-9-10(2)13-6-12(9)7-14(13)11(3)15(4,5)8-16/h9-14,16H,6-8H2,1-5H3
InChIKeyKRRBFAUWZSANHZ-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.46
LogP ≤ 54.51
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 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol?
The IUPAC name of 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol (CID 88552877) is 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol.
What is the SMILES notation for 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol?
The canonical SMILES for 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol is CC1C2CC(C1C)C(C(C)C(C)(C)CS)C2.
What is the InChIKey of 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol?
The InChIKey is KRRBFAUWZSANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-9-10(2)13-6-12(9)7-14(13)11(3)15(4,5)8-16/h9-14,16H,6-8H2,1-5H3.
What are the key properties of 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol?
3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol has a molecular weight of 240.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutane-1-thiol is sourced from PubChem (CID 88552877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).