4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione

C18H32S — CID 130242111

IUPAC4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione
SMILESC=C(CCC(C)C(CCC)C(C)=S)CC(C)C(=C)C
InChIInChI=1S/C18H32S/c1-8-9-18(17(7)19)15(5)11-10-14(4)12-16(6)13(2)3/h15-16,18H,2,4,8-12H2,1,3,5-7H3
InChIKeyOGBMMIMXPBHYNL-UHFFFAOYSA-N
MW280.52 g/mol
LogP6.37
Rot. Bonds10

About 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione

4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione (PubChem CID 130242111) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione.

Molecular Properties

Compound Name4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione
PubChem CID130242111
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione
SMILESC=C(CCC(C)C(CCC)C(C)=S)CC(C)C(=C)C
InChIInChI=1S/C18H32S/c1-8-9-18(17(7)19)15(5)11-10-14(4)12-16(6)13(2)3/h15-16,18H,2,4,8-12H2,1,3,5-7H3
InChIKeyOGBMMIMXPBHYNL-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.37
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 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione?
The IUPAC name of 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione (CID 130242111) is 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione.
What is the SMILES notation for 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione?
The canonical SMILES for 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione is C=C(CCC(C)C(CCC)C(C)=S)CC(C)C(=C)C.
What is the InChIKey of 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione?
The InChIKey is OGBMMIMXPBHYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S/c1-8-9-18(17(7)19)15(5)11-10-14(4)12-16(6)13(2)3/h15-16,18H,2,4,8-12H2,1,3,5-7H3.
What are the key properties of 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione?
4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione has a molecular weight of 280.52 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,10-trimethyl-7-methylidene-3-propylundec-10-ene-2-thione is sourced from PubChem (CID 130242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).