2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol

C12H19FOS — CID 143343212

IUPAC2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol
SMILESCC1=CCC(OC(C)C)=C(F)C=C1.CS
InChIInChI=1S/C11H15FO.CH4S/c1-8(2)13-11-7-5-9(3)4-6-10(11)12;1-2/h4-6,8H,7H2,1-3H3;2H,1H3
InChIKeyWRPSLTIMLHIJFO-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.04
Rot. Bonds2

About 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol

2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol (PubChem CID 143343212) has the molecular formula C12H19FOS and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol.

Molecular Properties

Compound Name2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol
PubChem CID143343212
Molecular FormulaC12H19FOS
Molecular Weight230.35 g/mol
Exact Mass230.11
IUPAC Name2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol
SMILESCC1=CCC(OC(C)C)=C(F)C=C1.CS
InChIInChI=1S/C11H15FO.CH4S/c1-8(2)13-11-7-5-9(3)4-6-10(11)12;1-2/h4-6,8H,7H2,1-3H3;2H,1H3
InChIKeyWRPSLTIMLHIJFO-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 130224965
2-Fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 143343213
5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
Ethane;4-fluoro-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 144441682
Ethane;4-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 171648957
2-Methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 143034923
4-Methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
CID 171648958

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol?
The IUPAC name of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol (CID 143343212) is 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol.
What is the SMILES notation for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol?
The canonical SMILES for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol is CC1=CCC(OC(C)C)=C(F)C=C1.CS.
What is the InChIKey of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol?
The InChIKey is WRPSLTIMLHIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO.CH4S/c1-8(2)13-11-7-5-9(3)4-6-10(11)12;1-2/h4-6,8H,7H2,1-3H3;2H,1H3.
What are the key properties of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol?
2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol has a molecular weight of 230.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene;methanethiol is sourced from PubChem (CID 143343212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).