4,5,5-trimethyl-3-methylideneheptane-2-thiol

C11H22S — CID 146604285

IUPAC4,5,5-trimethyl-3-methylideneheptane-2-thiol
SMILESC=C(C(C)S)C(C)C(C)(C)CC
InChIInChI=1S/C11H22S/c1-7-11(5,6)9(3)8(2)10(4)12/h9-10,12H,2,7H2,1,3-6H3
InChIKeyVARASDQXXCAIHU-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.93
Rot. Bonds4

About 4,5,5-trimethyl-3-methylideneheptane-2-thiol

4,5,5-trimethyl-3-methylideneheptane-2-thiol (PubChem CID 146604285) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-methylideneheptane-2-thiol.

Molecular Properties

Compound Name4,5,5-trimethyl-3-methylideneheptane-2-thiol
PubChem CID146604285
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name4,5,5-trimethyl-3-methylideneheptane-2-thiol
SMILESC=C(C(C)S)C(C)C(C)(C)CC
InChIInChI=1S/C11H22S/c1-7-11(5,6)9(3)8(2)10(4)12/h9-10,12H,2,7H2,1,3-6H3
InChIKeyVARASDQXXCAIHU-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-3-methylideneheptane-2-thiol?
The IUPAC name of 4,5,5-trimethyl-3-methylideneheptane-2-thiol (CID 146604285) is 4,5,5-trimethyl-3-methylideneheptane-2-thiol.
What is the SMILES notation for 4,5,5-trimethyl-3-methylideneheptane-2-thiol?
The canonical SMILES for 4,5,5-trimethyl-3-methylideneheptane-2-thiol is C=C(C(C)S)C(C)C(C)(C)CC.
What is the InChIKey of 4,5,5-trimethyl-3-methylideneheptane-2-thiol?
The InChIKey is VARASDQXXCAIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-7-11(5,6)9(3)8(2)10(4)12/h9-10,12H,2,7H2,1,3-6H3.
What are the key properties of 4,5,5-trimethyl-3-methylideneheptane-2-thiol?
4,5,5-trimethyl-3-methylideneheptane-2-thiol has a molecular weight of 186.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-methylideneheptane-2-thiol is sourced from PubChem (CID 146604285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).