6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol

C11H16OS — CID 175810711

IUPAC6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1CC1CCCO1
InChIInChI=1S/C11H16OS/c13-11-6-2-1-4-9(11)8-10-5-3-7-12-10/h1-2,4,6,9-11,13H,3,5,7-8H2
InChIKeyDKVRCYZUQOYVQR-UHFFFAOYSA-N
MW196.32 g/mol
LogP2.60
Rot. Bonds2

About 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol

6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 175810711) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID175810711
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1CC1CCCO1
InChIInChI=1S/C11H16OS/c13-11-6-2-1-4-9(11)8-10-5-3-7-12-10/h1-2,4,6,9-11,13H,3,5,7-8H2
InChIKeyDKVRCYZUQOYVQR-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 52.60
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 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol (CID 175810711) is 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol is SC1C=CC=CC1CC1CCCO1.
What is the InChIKey of 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is DKVRCYZUQOYVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c13-11-6-2-1-4-9(11)8-10-5-3-7-12-10/h1-2,4,6,9-11,13H,3,5,7-8H2.
What are the key properties of 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol?
6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 196.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxolan-2-ylmethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 175810711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).