(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol

C8H9FS — CID 142981239

IUPAC(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
SMILESFC1=CC=C(CS)CC=C1
InChIInChI=1S/C8H9FS/c9-8-3-1-2-7(6-10)4-5-8/h1,3-5,10H,2,6H2
InChIKeyPWHHBLJNJBKLEM-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.66
Rot. Bonds1

About (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol

(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol (PubChem CID 142981239) has the molecular formula C8H9FS and a molecular weight of 156.22 g/mol. Its IUPAC name is (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol.

Molecular Properties

Compound Name(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
PubChem CID142981239
Molecular FormulaC8H9FS
Molecular Weight156.22 g/mol
Exact Mass156.04
IUPAC Name(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
SMILESFC1=CC=C(CS)CC=C1
InChIInChI=1S/C8H9FS/c9-8-3-1-2-7(6-10)4-5-8/h1,3-5,10H,2,6H2
InChIKeyPWHHBLJNJBKLEM-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol?
The IUPAC name of (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol (CID 142981239) is (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol.
What is the SMILES notation for (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol?
The canonical SMILES for (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol is FC1=CC=C(CS)CC=C1.
What is the InChIKey of (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol?
The InChIKey is PWHHBLJNJBKLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FS/c9-8-3-1-2-7(6-10)4-5-8/h1,3-5,10H,2,6H2.
What are the key properties of (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol?
(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol has a molecular weight of 156.22 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol is sourced from PubChem (CID 142981239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).