3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol

C16H22S — CID 88940334

IUPAC3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol
SMILESC=CC1=CC2=CC=CCC2CC1CC(C)CS
InChIInChI=1S/C16H22S/c1-3-13-9-14-6-4-5-7-15(14)10-16(13)8-12(2)11-17/h3-6,9,12,15-17H,1,7-8,10-11H2,2H3
InChIKeyPFMMAHAIRZYFKU-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.58
Rot. Bonds4

About 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol

3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol (PubChem CID 88940334) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol
PubChem CID88940334
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol
SMILESC=CC1=CC2=CC=CCC2CC1CC(C)CS
InChIInChI=1S/C16H22S/c1-3-13-9-14-6-4-5-7-15(14)10-16(13)8-12(2)11-17/h3-6,9,12,15-17H,1,7-8,10-11H2,2H3
InChIKeyPFMMAHAIRZYFKU-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol (CID 88940334) is 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol is C=CC1=CC2=CC=CCC2CC1CC(C)CS.
What is the InChIKey of 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol?
The InChIKey is PFMMAHAIRZYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-3-13-9-14-6-4-5-7-15(14)10-16(13)8-12(2)11-17/h3-6,9,12,15-17H,1,7-8,10-11H2,2H3.
What are the key properties of 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol?
3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol has a molecular weight of 246.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol is sourced from PubChem (CID 88940334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).