(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol

C9H17FS — CID 163638496

IUPAC(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol
SMILESC=CCCC(C)[C@@H](C)C(F)S
InChIInChI=1S/C9H17FS/c1-4-5-6-7(2)8(3)9(10)11/h4,7-9,11H,1,5-6H2,2-3H3/t7?,8-,9?/m1/s1
InChIKeyICFZFOVFTUFNGO-QJAFJHJLSA-N
MW176.30 g/mol
LogP3.45
Rot. Bonds5

About (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol

(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol (PubChem CID 163638496) has the molecular formula C9H17FS and a molecular weight of 176.30 g/mol. Its IUPAC name is (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol.

Molecular Properties

Compound Name(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol
PubChem CID163638496
Molecular FormulaC9H17FS
Molecular Weight176.30 g/mol
Exact Mass176.10
IUPAC Name(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol
SMILESC=CCCC(C)[C@@H](C)C(F)S
InChIInChI=1S/C9H17FS/c1-4-5-6-7(2)8(3)9(10)11/h4,7-9,11H,1,5-6H2,2-3H3/t7?,8-,9?/m1/s1
InChIKeyICFZFOVFTUFNGO-QJAFJHJLSA-N
XLogP3.45
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 ≤ 53.45
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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Related Compounds

(3R,4S,6S)-7-fluoro-3,6-dimethylhept-1-ene-4-thiol
CID 89110210
6-Fluoro-3,6-dimethyl-5-(methylsulfanylmethyl)hept-1-ene
CID 123687972
6-Fluoro-4-methylocta-1,7-diene-3,5-dithiol
CID 137429114
4-Fluoro-5,6-dimethylhept-1-ene-4-thiol
CID 167073812
3-Ethenyl-5-fluoro-2,5-dimethylhexane-2-thiol
CID 167187393
(3S,4R,5R,6S)-3-ethenyl-7,7,7-trifluoro-4,5,6-trimethylheptane-2-thiol
CID 173792645
2-Butyl-4-pentenethiol
CID 129783071
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660
3,4-Bis(ethenyl)hexane-2,5-dithiol
CID 20581910
2,3-Dimethylhex-5-ene-1-thiol
CID 88878108
(Z)-3,4,6-trimethyl-1-methylsulfanylhept-1-ene
CID 89223127
(Z)-4,6-dimethyl-1-methylsulfanylhept-1-ene
CID 89270962

Frequently Asked Questions

What is the IUPAC name of (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol?
The IUPAC name of (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol (CID 163638496) is (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol.
What is the SMILES notation for (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol?
The canonical SMILES for (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol is C=CCCC(C)[C@@H](C)C(F)S.
What is the InChIKey of (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol?
The InChIKey is ICFZFOVFTUFNGO-QJAFJHJLSA-N. The full InChI is InChI=1S/C9H17FS/c1-4-5-6-7(2)8(3)9(10)11/h4,7-9,11H,1,5-6H2,2-3H3/t7?,8-,9?/m1/s1.
What are the key properties of (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol?
(2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol has a molecular weight of 176.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-fluoro-2,3-dimethylhept-6-ene-1-thiol is sourced from PubChem (CID 163638496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).