[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane

C20H39OS+ — CID 123737229

IUPAC[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane
SMILESC=CC(C)CC(C)(CC)C1CC1S([CH2+])(C)C(CC)(CC)OC
InChIInChI=1S/C20H39OS/c1-10-16(5)15-19(6,11-2)17-14-18(17)22(8,9)20(12-3,13-4)21-7/h10,16-18H,1,8,11-15H2,2-7,9H3/q+1
InChIKeyCEBCPAFYAZDAGC-UHFFFAOYSA-N
MW327.60 g/mol
LogP6.39
Rot. Bonds10

About [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane

[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane (PubChem CID 123737229) has the molecular formula C20H39OS+ and a molecular weight of 327.60 g/mol. Its IUPAC name is [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane.

Molecular Properties

Compound Name[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane
PubChem CID123737229
Molecular FormulaC20H39OS+
Molecular Weight327.60 g/mol
Exact Mass327.27
IUPAC Name[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane
SMILESC=CC(C)CC(C)(CC)C1CC1S([CH2+])(C)C(CC)(CC)OC
InChIInChI=1S/C20H39OS/c1-10-16(5)15-19(6,11-2)17-14-18(17)22(8,9)20(12-3,13-4)21-7/h10,16-18H,1,8,11-15H2,2-7,9H3/q+1
InChIKeyCEBCPAFYAZDAGC-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene
CID 176871478

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane?
The IUPAC name of [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane (CID 123737229) is [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane.
What is the SMILES notation for [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane?
The canonical SMILES for [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane is C=CC(C)CC(C)(CC)C1CC1S([CH2+])(C)C(CC)(CC)OC.
What is the InChIKey of [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane?
The InChIKey is CEBCPAFYAZDAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39OS/c1-10-16(5)15-19(6,11-2)17-14-18(17)22(8,9)20(12-3,13-4)21-7/h10,16-18H,1,8,11-15H2,2-7,9H3/q+1.
What are the key properties of [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane?
[2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane has a molecular weight of 327.60 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylhept-6-en-3-yl)cyclopropyl]-(3-methoxypentan-3-yl)-methyl-methyl-λ4-sulfane is sourced from PubChem (CID 123737229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).