3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione

C22H42S — CID 138480349

IUPAC3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione
SMILESC=C(C)C(C)(CCC(=S)CC(C)CC)C(C)CC(C)(C)C(C)C
InChIInChI=1S/C22H42S/c1-11-18(6)14-20(23)12-13-22(10,17(4)5)19(7)15-21(8,9)16(2)3/h16,18-19H,4,11-15H2,1-3,5-10H3
InChIKeySEQZDKKVKABQFM-UHFFFAOYSA-N
MW338.65 g/mol
LogP7.86
Rot. Bonds11

About 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione

3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione (PubChem CID 138480349) has the molecular formula C22H42S and a molecular weight of 338.65 g/mol. Its IUPAC name is 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione.

Molecular Properties

Compound Name3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione
PubChem CID138480349
Molecular FormulaC22H42S
Molecular Weight338.65 g/mol
Exact Mass338.30
IUPAC Name3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione
SMILESC=C(C)C(C)(CCC(=S)CC(C)CC)C(C)CC(C)(C)C(C)C
InChIInChI=1S/C22H42S/c1-11-18(6)14-20(23)12-13-22(10,17(4)5)19(7)15-21(8,9)16(2)3/h16,18-19H,4,11-15H2,1-3,5-10H3
InChIKeySEQZDKKVKABQFM-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.65
LogP ≤ 57.86
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 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione?
The IUPAC name of 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione (CID 138480349) is 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione.
What is the SMILES notation for 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione?
The canonical SMILES for 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione is C=C(C)C(C)(CCC(=S)CC(C)CC)C(C)CC(C)(C)C(C)C.
What is the InChIKey of 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione?
The InChIKey is SEQZDKKVKABQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42S/c1-11-18(6)14-20(23)12-13-22(10,17(4)5)19(7)15-21(8,9)16(2)3/h16,18-19H,4,11-15H2,1-3,5-10H3.
What are the key properties of 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione?
3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione has a molecular weight of 338.65 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,9,11,11,12-hexamethyl-8-prop-1-en-2-yltridecane-5-thione is sourced from PubChem (CID 138480349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).