(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene

C17H25FS — CID 139323820

IUPAC(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
SMILESC=C/C=C(F)\C=C/CC(C)(C)CSC(=C)/C=C\CC
InChIInChI=1S/C17H25FS/c1-6-8-11-15(3)19-14-17(4,5)13-9-12-16(18)10-7-2/h7-12H,2-3,6,13-14H2,1,4-5H3/b11-8-,12-9-,16-10+
InChIKeyLHDMJLJQOCUYSM-OAUAOXIVSA-N
MW280.45 g/mol
LogP6.21
Rot. Bonds9

About (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene

(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene (PubChem CID 139323820) has the molecular formula C17H25FS and a molecular weight of 280.45 g/mol. Its IUPAC name is (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
PubChem CID139323820
Molecular FormulaC17H25FS
Molecular Weight280.45 g/mol
Exact Mass280.17
IUPAC Name(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene
SMILESC=C/C=C(F)\C=C/CC(C)(C)CSC(=C)/C=C\CC
InChIInChI=1S/C17H25FS/c1-6-8-11-15(3)19-14-17(4,5)13-9-12-16(18)10-7-2/h7-12H,2-3,6,13-14H2,1,4-5H3/b11-8-,12-9-,16-10+
InChIKeyLHDMJLJQOCUYSM-OAUAOXIVSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene (CID 139323820) is (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene is C=C/C=C(F)\C=C/CC(C)(C)CSC(=C)/C=C\CC.
What is the InChIKey of (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene?
The InChIKey is LHDMJLJQOCUYSM-OAUAOXIVSA-N. The full InChI is InChI=1S/C17H25FS/c1-6-8-11-15(3)19-14-17(4,5)13-9-12-16(18)10-7-2/h7-12H,2-3,6,13-14H2,1,4-5H3/b11-8-,12-9-,16-10+.
What are the key properties of (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene?
(3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene has a molecular weight of 280.45 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-fluoro-9-[(3Z)-hexa-1,3-dien-2-yl]sulfanyl-8,8-dimethylnona-1,3,5-triene is sourced from PubChem (CID 139323820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).