(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol

C11H22S — CID 155439782

IUPAC(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol
SMILESCCC(CC)(/C(C)=C/S)C(C)C
InChIInChI=1S/C11H22S/c1-6-11(7-2,9(3)4)10(5)8-12/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyHCQOODNZBLGJTJ-CSKARUKUSA-N
MW186.36 g/mol
LogP4.28
Rot. Bonds4

About (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol

(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol (PubChem CID 155439782) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol
PubChem CID155439782
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol
SMILESCCC(CC)(/C(C)=C/S)C(C)C
InChIInChI=1S/C11H22S/c1-6-11(7-2,9(3)4)10(5)8-12/h8-9,12H,6-7H2,1-5H3/b10-8+
InChIKeyHCQOODNZBLGJTJ-CSKARUKUSA-N
XLogP4.28
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 ≤ 54.28
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 (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol?
The IUPAC name of (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol (CID 155439782) is (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol.
What is the SMILES notation for (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol?
The canonical SMILES for (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol is CCC(CC)(/C(C)=C/S)C(C)C.
What is the InChIKey of (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol?
The InChIKey is HCQOODNZBLGJTJ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H22S/c1-6-11(7-2,9(3)4)10(5)8-12/h8-9,12H,6-7H2,1-5H3/b10-8+.
What are the key properties of (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol?
(E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol has a molecular weight of 186.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3-diethyl-2,4-dimethylpent-1-ene-1-thiol is sourced from PubChem (CID 155439782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).