(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol

C13H22S — CID 21388154

IUPAC(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)S
InChIInChI=1S/C13H22S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
InChIKeyBCAGCSGYBGVOPA-BQYQJAHWSA-N
MW210.39 g/mol
LogP4.24
Rot. Bonds2

About (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol

(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol (PubChem CID 21388154) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
PubChem CID21388154
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)S
InChIInChI=1S/C13H22S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
InChIKeyBCAGCSGYBGVOPA-BQYQJAHWSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.24
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 (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol?
The IUPAC name of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol (CID 21388154) is (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol.
What is the SMILES notation for (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol?
The canonical SMILES for (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol is CC1=CCCC(C)(C)C1/C=C/C(C)S.
What is the InChIKey of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol?
The InChIKey is BCAGCSGYBGVOPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22S/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol?
(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol has a molecular weight of 210.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-ene-2-thiol is sourced from PubChem (CID 21388154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).