(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one

C16H25NOS — CID 163952231

IUPAC(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one
SMILESC/C=C\CC/C(C)=C(\C)CC/C(=N\C)C(=S)C(C)=O
InChIInChI=1S/C16H25NOS/c1-6-7-8-9-12(2)13(3)10-11-15(17-5)16(19)14(4)18/h6-7H,8-11H2,1-5H3/b7-6-,13-12+,17-15+
InChIKeySAICDHORLIMIQY-VXUFVNTOSA-N
MW279.45 g/mol
LogP4.49
Rot. Bonds8

About (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one

(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one (PubChem CID 163952231) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one.

Molecular Properties

Compound Name(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one
PubChem CID163952231
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one
SMILESC/C=C\CC/C(C)=C(\C)CC/C(=N\C)C(=S)C(C)=O
InChIInChI=1S/C16H25NOS/c1-6-7-8-9-12(2)13(3)10-11-15(17-5)16(19)14(4)18/h6-7H,8-11H2,1-5H3/b7-6-,13-12+,17-15+
InChIKeySAICDHORLIMIQY-VXUFVNTOSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one?
The IUPAC name of (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one (CID 163952231) is (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one.
What is the SMILES notation for (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one?
The canonical SMILES for (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one is C/C=C\CC/C(C)=C(\C)CC/C(=N\C)C(=S)C(C)=O.
What is the InChIKey of (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one?
The InChIKey is SAICDHORLIMIQY-VXUFVNTOSA-N. The full InChI is InChI=1S/C16H25NOS/c1-6-7-8-9-12(2)13(3)10-11-15(17-5)16(19)14(4)18/h6-7H,8-11H2,1-5H3/b7-6-,13-12+,17-15+.
What are the key properties of (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one?
(7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one has a molecular weight of 279.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11Z)-7,8-dimethyl-4-methylimino-3-sulfanylidenetrideca-7,11-dien-2-one is sourced from PubChem (CID 163952231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).