(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol

C12H22S — CID 91241140

IUPAC(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol
SMILESCC1C(CS)C2CCC1(C)C2(C)C
InChIInChI=1S/C12H22S/c1-8-9(7-13)10-5-6-12(8,4)11(10,2)3/h8-10,13H,5-7H2,1-4H3
InChIKeyWEKUTMKUASOKON-UHFFFAOYSA-N
MW198.37 g/mol
LogP3.62
Rot. Bonds1

About (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol

(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol (PubChem CID 91241140) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol.

Molecular Properties

Compound Name(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol
PubChem CID91241140
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol
SMILESCC1C(CS)C2CCC1(C)C2(C)C
InChIInChI=1S/C12H22S/c1-8-9(7-13)10-5-6-12(8,4)11(10,2)3/h8-10,13H,5-7H2,1-4H3
InChIKeyWEKUTMKUASOKON-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.62
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 (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol?
The IUPAC name of (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol (CID 91241140) is (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol.
What is the SMILES notation for (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol?
The canonical SMILES for (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol is CC1C(CS)C2CCC1(C)C2(C)C.
What is the InChIKey of (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol?
The InChIKey is WEKUTMKUASOKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-8-9(7-13)10-5-6-12(8,4)11(10,2)3/h8-10,13H,5-7H2,1-4H3.
What are the key properties of (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol?
(3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol has a molecular weight of 198.37 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl)methanethiol is sourced from PubChem (CID 91241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).