11,11-dimethyl-3-methylidenecyclotridecane-1-thiol

C16H30S — CID 123763613

IUPAC11,11-dimethyl-3-methylidenecyclotridecane-1-thiol
SMILESC=C1CCCCCCCC(C)(C)CCC(S)C1
InChIInChI=1S/C16H30S/c1-14-9-7-5-4-6-8-11-16(2,3)12-10-15(17)13-14/h15,17H,1,4-13H2,2-3H3
InChIKeyRLOXNOJVPVGXLE-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.78
Rot. Bonds

About 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol

11,11-dimethyl-3-methylidenecyclotridecane-1-thiol (PubChem CID 123763613) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol.

Molecular Properties

Compound Name11,11-dimethyl-3-methylidenecyclotridecane-1-thiol
PubChem CID123763613
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name11,11-dimethyl-3-methylidenecyclotridecane-1-thiol
SMILESC=C1CCCCCCCC(C)(C)CCC(S)C1
InChIInChI=1S/C16H30S/c1-14-9-7-5-4-6-8-11-16(2,3)12-10-15(17)13-14/h15,17H,1,4-13H2,2-3H3
InChIKeyRLOXNOJVPVGXLE-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.78
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

3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
3-(6,6-Dimethyl-5-methylideneheptyl)dithiolane
CID 58218959
(3R)-3-(6,6-dimethyl-5-methylideneheptyl)dithiolane
CID 58416612
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
2,9-Dimethyldec-9-ene-1-thiol
CID 89093677
2,4,6,6-Tetramethylhept-1-ene-4-thiol
CID 89225058
1-(1-Methylcycloundecyl)ethenethiol
CID 89404396
[1-Methyl-2-(2-methylbutyl)-4-methylidenecyclobutyl]methanethiol
CID 123264532
6,18-Dimethylnonadec-18-ene-9-thiol
CID 123829978

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol?
The IUPAC name of 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol (CID 123763613) is 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol.
What is the SMILES notation for 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol?
The canonical SMILES for 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol is C=C1CCCCCCCC(C)(C)CCC(S)C1.
What is the InChIKey of 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol?
The InChIKey is RLOXNOJVPVGXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-14-9-7-5-4-6-8-11-16(2,3)12-10-15(17)13-14/h15,17H,1,4-13H2,2-3H3.
What are the key properties of 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol?
11,11-dimethyl-3-methylidenecyclotridecane-1-thiol has a molecular weight of 254.48 g/mol, XLogP of 5.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-3-methylidenecyclotridecane-1-thiol is sourced from PubChem (CID 123763613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).