2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol

C15H28S — CID 134287994

IUPAC2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol
SMILESC=C1CCC(S)C(C)CCCC(C)(C)CC1
InChIInChI=1S/C15H28S/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h13-14,16H,1,5-11H2,2-4H3
InChIKeyVBSYSESTBVOBFI-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.25
Rot. Bonds

About 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol

2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol (PubChem CID 134287994) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol.

Molecular Properties

Compound Name2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol
PubChem CID134287994
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol
SMILESC=C1CCC(S)C(C)CCCC(C)(C)CC1
InChIInChI=1S/C15H28S/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h13-14,16H,1,5-11H2,2-4H3
InChIKeyVBSYSESTBVOBFI-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.25
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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Related Compounds

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CID 155014798
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-Tert-butyl-4-(methylsulfanylmethylidene)cyclohexane
CID 11084824
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
3-Ethenyloctane-1-thiol
CID 12400865
3-(6,6-Dimethyl-5-methylideneheptyl)dithiolane
CID 58218959
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406
2-Tert-butyl-3,7-dimethyloct-6-ene-1-thiol
CID 88286612

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol?
The IUPAC name of 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol (CID 134287994) is 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol.
What is the SMILES notation for 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol?
The canonical SMILES for 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol is C=C1CCC(S)C(C)CCCC(C)(C)CC1.
What is the InChIKey of 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol?
The InChIKey is VBSYSESTBVOBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h13-14,16H,1,5-11H2,2-4H3.
What are the key properties of 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol?
2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol has a molecular weight of 240.46 g/mol, XLogP of 5.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-9-methylidenecycloundecane-1-thiol is sourced from PubChem (CID 134287994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).