(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol

C11H18S — CID 130372048

IUPAC(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol
SMILESC/C1=C(\S)C/C=C\CC(C)C1C
InChIInChI=1S/C11H18S/c1-8-6-4-5-7-11(12)10(3)9(8)2/h4-5,8-9,12H,6-7H2,1-3H3/b5-4-,11-10+
InChIKeyQVMFIOMBBRKGOI-JWPKELMXSA-N
MW182.33 g/mol
LogP3.81
Rot. Bonds

About (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol

(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol (PubChem CID 130372048) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol.

Molecular Properties

Compound Name(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol
PubChem CID130372048
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol
SMILESC/C1=C(\S)C/C=C\CC(C)C1C
InChIInChI=1S/C11H18S/c1-8-6-4-5-7-11(12)10(3)9(8)2/h4-5,8-9,12H,6-7H2,1-3H3/b5-4-,11-10+
InChIKeyQVMFIOMBBRKGOI-JWPKELMXSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.81
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 (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol?
The IUPAC name of (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol (CID 130372048) is (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol.
What is the SMILES notation for (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol?
The canonical SMILES for (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol is C/C1=C(\S)C/C=C\CC(C)C1C.
What is the InChIKey of (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol?
The InChIKey is QVMFIOMBBRKGOI-JWPKELMXSA-N. The full InChI is InChI=1S/C11H18S/c1-8-6-4-5-7-11(12)10(3)9(8)2/h4-5,8-9,12H,6-7H2,1-3H3/b5-4-,11-10+.
What are the key properties of (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol?
(1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol has a molecular weight of 182.33 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z)-2,3,4-trimethylcycloocta-1,6-diene-1-thiol is sourced from PubChem (CID 130372048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).