(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol

C7H8F2S — CID 162572464

IUPAC(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol
SMILESFC1(F)C=CC(CS)=CC1
InChIInChI=1S/C7H8F2S/c8-7(9)3-1-6(5-10)2-4-7/h1-3,10H,4-5H2
InChIKeyLDDJDJBYIMUBTL-UHFFFAOYSA-N
MW162.20 g/mol
LogP2.44
Rot. Bonds1

About (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol

(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol (PubChem CID 162572464) has the molecular formula C7H8F2S and a molecular weight of 162.20 g/mol. Its IUPAC name is (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol
PubChem CID162572464
Molecular FormulaC7H8F2S
Molecular Weight162.20 g/mol
Exact Mass162.03
IUPAC Name(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol
SMILESFC1(F)C=CC(CS)=CC1
InChIInChI=1S/C7H8F2S/c8-7(9)3-1-6(5-10)2-4-7/h1-3,10H,4-5H2
InChIKeyLDDJDJBYIMUBTL-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 52.44
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 (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol?
The IUPAC name of (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol (CID 162572464) is (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol.
What is the SMILES notation for (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol?
The canonical SMILES for (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol is FC1(F)C=CC(CS)=CC1.
What is the InChIKey of (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol?
The InChIKey is LDDJDJBYIMUBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2S/c8-7(9)3-1-6(5-10)2-4-7/h1-3,10H,4-5H2.
What are the key properties of (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol?
(4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol has a molecular weight of 162.20 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexa-1,5-dien-1-yl)methanethiol is sourced from PubChem (CID 162572464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).