(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol

C9H17FS — CID 89110210

IUPAC(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol
SMILESC=C[C@@H](C)[C@@H](S)C[C@H](C)CF
InChIInChI=1S/C9H17FS/c1-4-8(3)9(11)5-7(2)6-10/h4,7-9,11H,1,5-6H2,2-3H3/t7-,8+,9-/m0/s1
InChIKeyZUXVTWJPJGESBS-YIZRAAEISA-N
MW176.30 g/mol
LogP3.10
Rot. Bonds5

About (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol

(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol (PubChem CID 89110210) has the molecular formula C9H17FS and a molecular weight of 176.30 g/mol. Its IUPAC name is (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol.

Molecular Properties

Compound Name(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol
PubChem CID89110210
Molecular FormulaC9H17FS
Molecular Weight176.30 g/mol
Exact Mass176.10
IUPAC Name(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol
SMILESC=C[C@@H](C)[C@@H](S)C[C@H](C)CF
InChIInChI=1S/C9H17FS/c1-4-8(3)9(11)5-7(2)6-10/h4,7-9,11H,1,5-6H2,2-3H3/t7-,8+,9-/m0/s1
InChIKeyZUXVTWJPJGESBS-YIZRAAEISA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.10
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 (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol?
The IUPAC name of (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol (CID 89110210) is (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol.
What is the SMILES notation for (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol?
The canonical SMILES for (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol is C=C[C@@H](C)[C@@H](S)C[C@H](C)CF.
What is the InChIKey of (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol?
The InChIKey is ZUXVTWJPJGESBS-YIZRAAEISA-N. The full InChI is InChI=1S/C9H17FS/c1-4-8(3)9(11)5-7(2)6-10/h4,7-9,11H,1,5-6H2,2-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol?
(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol has a molecular weight of 176.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol is sourced from PubChem (CID 89110210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).