11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol

C18H32S2 — CID 146581705

IUPAC11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol
SMILESCC1CCC2(CCC3(CCCC3)CC(S)C2)CC(S)C1
InChIInChI=1S/C18H32S2/c1-14-4-7-18(11-15(19)10-14)9-8-17(5-2-3-6-17)12-16(20)13-18/h14-16,19-20H,2-13H2,1H3
InChIKeyIPOVQRAEMGYTLJ-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.91
Rot. Bonds

About 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol

11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol (PubChem CID 146581705) has the molecular formula C18H32S2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol.

Molecular Properties

Compound Name11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol
PubChem CID146581705
Molecular FormulaC18H32S2
Molecular Weight312.59 g/mol
Exact Mass312.19
IUPAC Name11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol
SMILESCC1CCC2(CCC3(CCCC3)CC(S)C2)CC(S)C1
InChIInChI=1S/C18H32S2/c1-14-4-7-18(11-15(19)10-14)9-8-17(5-2-3-6-17)12-16(20)13-18/h14-16,19-20H,2-13H2,1H3
InChIKeyIPOVQRAEMGYTLJ-UHFFFAOYSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-methylspiro[4.4]nonane
CID 168995417
(3R)-3-methylspiro[4.5]decane
CID 140778087
3-methylspiro[5.6]dodecane
CID 143797283
(3R,8R)-3,8-dimethylspiro[4.4]nonane
CID 171400850
3,8-dimethylspiro[4.4]nonane;ethane
CID 178108265
ethane;2-methylspiro[3.5]nonane
CID 164868147
(2S,3S)-2,3-dimethylspiro[4.4]nonane
CID 58622704
ethane;6-methylspiro[2.5]octane
CID 142110397
3,9-dimethylspiro[5.5]undecane
CID 20825106
2,7-dimethylspiro[3.4]octane
CID 142902956
11-deuterio-11-methyldispiro[4.2.58.25]pentadecane
CID 157178065
N-(3-methylcyclopentyl)spiro[4.5]decan-8-amine
CID 114817955

Frequently Asked Questions

What is the IUPAC name of 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol?
The IUPAC name of 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol (CID 146581705) is 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol.
What is the SMILES notation for 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol?
The canonical SMILES for 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol is CC1CCC2(CCC3(CCCC3)CC(S)C2)CC(S)C1.
What is the InChIKey of 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol?
The InChIKey is IPOVQRAEMGYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S2/c1-14-4-7-18(11-15(19)10-14)9-8-17(5-2-3-6-17)12-16(20)13-18/h14-16,19-20H,2-13H2,1H3.
What are the key properties of 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol?
11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol has a molecular weight of 312.59 g/mol, XLogP of 5.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldispiro[4.2.68.35]heptadecane-13,16-dithiol is sourced from PubChem (CID 146581705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).