3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione

C27H48S — CID 135192275

IUPAC3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione
SMILESC=CC(C)CC(C)(C)C(=C)C(C)CC(C)C(=S)C(C)C(C)C(=C)C(C)(C)CC
InChIInChI=1S/C27H48S/c1-14-18(3)17-27(12,13)23(8)19(4)16-20(5)25(28)22(7)21(6)24(9)26(10,11)15-2/h14,18-22H,1,8-9,15-17H2,2-7,10-13H3
InChIKeyOWVKPZRJBUOUAZ-UHFFFAOYSA-N
MW404.75 g/mol
LogP9.08
Rot. Bonds13

About 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione

3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione (PubChem CID 135192275) has the molecular formula C27H48S and a molecular weight of 404.75 g/mol. Its IUPAC name is 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione.

Molecular Properties

Compound Name3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione
PubChem CID135192275
Molecular FormulaC27H48S
Molecular Weight404.75 g/mol
Exact Mass404.35
IUPAC Name3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione
SMILESC=CC(C)CC(C)(C)C(=C)C(C)CC(C)C(=S)C(C)C(C)C(=C)C(C)(C)CC
InChIInChI=1S/C27H48S/c1-14-18(3)17-27(12,13)23(8)19(4)16-20(5)25(28)22(7)21(6)24(9)26(10,11)15-2/h14,18-22H,1,8-9,15-17H2,2-7,10-13H3
InChIKeyOWVKPZRJBUOUAZ-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione?
The IUPAC name of 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione (CID 135192275) is 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione.
What is the SMILES notation for 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione?
The canonical SMILES for 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione is C=CC(C)CC(C)(C)C(=C)C(C)CC(C)C(=S)C(C)C(C)C(=C)C(C)(C)CC.
What is the InChIKey of 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione?
The InChIKey is OWVKPZRJBUOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48S/c1-14-18(3)17-27(12,13)23(8)19(4)16-20(5)25(28)22(7)21(6)24(9)26(10,11)15-2/h14,18-22H,1,8-9,15-17H2,2-7,10-13H3.
What are the key properties of 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione?
3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione has a molecular weight of 404.75 g/mol, XLogP of 9.08, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,6,8,10,12,12,14-nonamethyl-4,11-dimethylidenehexadec-15-ene-7-thione is sourced from PubChem (CID 135192275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).