3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol

C12H18OS — CID 134556363

IUPAC3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol
SMILESCC1=CC(C)C(S)C=C1OCC1CC1
InChIInChI=1S/C12H18OS/c1-8-5-9(2)12(14)6-11(8)13-7-10-3-4-10/h5-6,9-10,12,14H,3-4,7H2,1-2H3
InChIKeySEFQWIHZDHHNJZ-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.19
Rot. Bonds3

About 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol

3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol (PubChem CID 134556363) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol
PubChem CID134556363
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol
SMILESCC1=CC(C)C(S)C=C1OCC1CC1
InChIInChI=1S/C12H18OS/c1-8-5-9(2)12(14)6-11(8)13-7-10-3-4-10/h5-6,9-10,12,14H,3-4,7H2,1-2H3
InChIKeySEFQWIHZDHHNJZ-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol (CID 134556363) is 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol is CC1=CC(C)C(S)C=C1OCC1CC1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol?
The InChIKey is SEFQWIHZDHHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-8-5-9(2)12(14)6-11(8)13-7-10-3-4-10/h5-6,9-10,12,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol?
3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4,6-dimethylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 134556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).