(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne

C11H15FS — CID 144658378

IUPAC(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne
SMILESC#CC/C(F)=C(\C=C)CSCCC
InChIInChI=1S/C11H15FS/c1-4-7-11(12)10(6-3)9-13-8-5-2/h1,6H,3,5,7-9H2,2H3/b11-10-
InChIKeySZHOOQJVBGLXPM-KHPPLWFESA-N
MW198.31 g/mol
LogP3.56
Rot. Bonds6

About (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne

(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne (PubChem CID 144658378) has the molecular formula C11H15FS and a molecular weight of 198.31 g/mol. Its IUPAC name is (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne.

Molecular Properties

Compound Name(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne
PubChem CID144658378
Molecular FormulaC11H15FS
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Name(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne
SMILESC#CC/C(F)=C(\C=C)CSCCC
InChIInChI=1S/C11H15FS/c1-4-7-11(12)10(6-3)9-13-8-5-2/h1,6H,3,5,7-9H2,2H3/b11-10-
InChIKeySZHOOQJVBGLXPM-KHPPLWFESA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne?
The IUPAC name of (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne (CID 144658378) is (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne.
What is the SMILES notation for (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne?
The canonical SMILES for (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne is C#CC/C(F)=C(\C=C)CSCCC.
What is the InChIKey of (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne?
The InChIKey is SZHOOQJVBGLXPM-KHPPLWFESA-N. The full InChI is InChI=1S/C11H15FS/c1-4-7-11(12)10(6-3)9-13-8-5-2/h1,6H,3,5,7-9H2,2H3/b11-10-.
What are the key properties of (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne?
(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne has a molecular weight of 198.31 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne is sourced from PubChem (CID 144658378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).