(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol

C13H23FS — CID 170030771

IUPAC(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol
SMILESCC1(S)/C=C\CCCCCC(F)CCC1
InChIInChI=1S/C13H23FS/c1-13(15)10-6-4-2-3-5-8-12(14)9-7-11-13/h6,10,12,15H,2-5,7-9,11H2,1H3/b10-6-
InChIKeyNUVCUUIBKHKESU-POHAHGRESA-N
MW230.39 g/mol
LogP4.70
Rot. Bonds

About (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol

(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol (PubChem CID 170030771) has the molecular formula C13H23FS and a molecular weight of 230.39 g/mol. Its IUPAC name is (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol.

Molecular Properties

Compound Name(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol
PubChem CID170030771
Molecular FormulaC13H23FS
Molecular Weight230.39 g/mol
Exact Mass230.15
IUPAC Name(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol
SMILESCC1(S)/C=C\CCCCCC(F)CCC1
InChIInChI=1S/C13H23FS/c1-13(15)10-6-4-2-3-5-8-12(14)9-7-11-13/h6,10,12,15H,2-5,7-9,11H2,1H3/b10-6-
InChIKeyNUVCUUIBKHKESU-POHAHGRESA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.70
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 (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol?
The IUPAC name of (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol (CID 170030771) is (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol.
What is the SMILES notation for (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol?
The canonical SMILES for (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol is CC1(S)/C=C\CCCCCC(F)CCC1.
What is the InChIKey of (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol?
The InChIKey is NUVCUUIBKHKESU-POHAHGRESA-N. The full InChI is InChI=1S/C13H23FS/c1-13(15)10-6-4-2-3-5-8-12(14)9-7-11-13/h6,10,12,15H,2-5,7-9,11H2,1H3/b10-6-.
What are the key properties of (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol?
(2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol has a molecular weight of 230.39 g/mol, XLogP of 4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-9-fluoro-1-methylcyclododec-2-ene-1-thiol is sourced from PubChem (CID 170030771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).