2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol

C12H20S — CID 87126606

IUPAC2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol
SMILESC=CC1(C=C)CCCCC1CCS
InChIInChI=1S/C12H20S/c1-3-12(4-2)9-6-5-7-11(12)8-10-13/h3-4,11,13H,1-2,5-10H2
InChIKeyTZLVPVNZZZDQBT-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.85
Rot. Bonds4

About 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol

2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol (PubChem CID 87126606) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol.

Molecular Properties

Compound Name2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol
PubChem CID87126606
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol
SMILESC=CC1(C=C)CCCCC1CCS
InChIInChI=1S/C12H20S/c1-3-12(4-2)9-6-5-7-11(12)8-10-13/h3-4,11,13H,1-2,5-10H2
InChIKeyTZLVPVNZZZDQBT-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.85
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 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol?
The IUPAC name of 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol (CID 87126606) is 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol.
What is the SMILES notation for 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol?
The canonical SMILES for 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol is C=CC1(C=C)CCCCC1CCS.
What is the InChIKey of 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol?
The InChIKey is TZLVPVNZZZDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-3-12(4-2)9-6-5-7-11(12)8-10-13/h3-4,11,13H,1-2,5-10H2.
What are the key properties of 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol?
2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol has a molecular weight of 196.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(ethenyl)cyclohexyl]ethanethiol is sourced from PubChem (CID 87126606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).