(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol

C9H14F2S — CID 138752560

IUPAC(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol
SMILESC[C@H](S)CC1=CC(F)(F)CCC1
InChIInChI=1S/C9H14F2S/c1-7(12)5-8-3-2-4-9(10,11)6-8/h6-7,12H,2-5H2,1H3/t7-/m0/s1
InChIKeyXWIBEQNEWNMSSS-ZETCQYMHSA-N
MW192.27 g/mol
LogP3.44
Rot. Bonds2

About (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol

(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol (PubChem CID 138752560) has the molecular formula C9H14F2S and a molecular weight of 192.27 g/mol. Its IUPAC name is (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol
PubChem CID138752560
Molecular FormulaC9H14F2S
Molecular Weight192.27 g/mol
Exact Mass192.08
IUPAC Name(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol
SMILESC[C@H](S)CC1=CC(F)(F)CCC1
InChIInChI=1S/C9H14F2S/c1-7(12)5-8-3-2-4-9(10,11)6-8/h6-7,12H,2-5H2,1H3/t7-/m0/s1
InChIKeyXWIBEQNEWNMSSS-ZETCQYMHSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.44
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 (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol?
The IUPAC name of (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol (CID 138752560) is (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol.
What is the SMILES notation for (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol?
The canonical SMILES for (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol is C[C@H](S)CC1=CC(F)(F)CCC1.
What is the InChIKey of (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol?
The InChIKey is XWIBEQNEWNMSSS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F2S/c1-7(12)5-8-3-2-4-9(10,11)6-8/h6-7,12H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol?
(2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol has a molecular weight of 192.27 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-difluorocyclohexen-1-yl)propane-2-thiol is sourced from PubChem (CID 138752560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).