3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol

C19H37NS — CID 130242953

IUPAC3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
SMILESC=CC1CCCC(CNC)CC(S)C1(CC(C)C)C(C)C
InChIInChI=1S/C19H37NS/c1-7-17-10-8-9-16(13-20-6)11-18(21)19(17,15(4)5)12-14(2)3/h7,14-18,20-21H,1,8-13H2,2-6H3
InChIKeyYOGGELCRWIPRPB-UHFFFAOYSA-N
MW311.58 g/mol
LogP5.19
Rot. Bonds6

About 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol

3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol (PubChem CID 130242953) has the molecular formula C19H37NS and a molecular weight of 311.58 g/mol. Its IUPAC name is 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol.

Molecular Properties

Compound Name3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
PubChem CID130242953
Molecular FormulaC19H37NS
Molecular Weight311.58 g/mol
Exact Mass311.26
IUPAC Name3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
SMILESC=CC1CCCC(CNC)CC(S)C1(CC(C)C)C(C)C
InChIInChI=1S/C19H37NS/c1-7-17-10-8-9-16(13-20-6)11-18(21)19(17,15(4)5)12-14(2)3/h7,14-18,20-21H,1,8-13H2,2-6H3
InChIKeyYOGGELCRWIPRPB-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol?
The IUPAC name of 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol (CID 130242953) is 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol.
What is the SMILES notation for 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol?
The canonical SMILES for 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol is C=CC1CCCC(CNC)CC(S)C1(CC(C)C)C(C)C.
What is the InChIKey of 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol?
The InChIKey is YOGGELCRWIPRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NS/c1-7-17-10-8-9-16(13-20-6)11-18(21)19(17,15(4)5)12-14(2)3/h7,14-18,20-21H,1,8-13H2,2-6H3.
What are the key properties of 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol?
3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol has a molecular weight of 311.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol is sourced from PubChem (CID 130242953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).