2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol

C16H21FS — CID 131992156

IUPAC2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol
SMILESC/C=C/CCc1ccc(/C=C/CCC)c(S)c1F
InChIInChI=1S/C16H21FS/c1-3-5-7-9-13-11-12-14(10-8-6-4-2)16(18)15(13)17/h3,5,8,10-12,18H,4,6-7,9H2,1-2H3/b5-3+,10-8+
InChIKeyWHBJLAGRBRZLSC-KWRXBJJZSA-N
MW264.41 g/mol
LogP5.44
Rot. Bonds6

About 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol

2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol (PubChem CID 131992156) has the molecular formula C16H21FS and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol.

Molecular Properties

Compound Name2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol
PubChem CID131992156
Molecular FormulaC16H21FS
Molecular Weight264.41 g/mol
Exact Mass264.13
IUPAC Name2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol
SMILESC/C=C/CCc1ccc(/C=C/CCC)c(S)c1F
InChIInChI=1S/C16H21FS/c1-3-5-7-9-13-11-12-14(10-8-6-4-2)16(18)15(13)17/h3,5,8,10-12,18H,4,6-7,9H2,1-2H3/b5-3+,10-8+
InChIKeyWHBJLAGRBRZLSC-KWRXBJJZSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol?
The IUPAC name of 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol (CID 131992156) is 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol.
What is the SMILES notation for 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol?
The canonical SMILES for 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol is C/C=C/CCc1ccc(/C=C/CCC)c(S)c1F.
What is the InChIKey of 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol?
The InChIKey is WHBJLAGRBRZLSC-KWRXBJJZSA-N. The full InChI is InChI=1S/C16H21FS/c1-3-5-7-9-13-11-12-14(10-8-6-4-2)16(18)15(13)17/h3,5,8,10-12,18H,4,6-7,9H2,1-2H3/b5-3+,10-8+.
What are the key properties of 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol?
2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol has a molecular weight of 264.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(E)-pent-1-enyl]-3-[(E)-pent-3-enyl]benzenethiol is sourced from PubChem (CID 131992156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).