3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol

C18H35FS — CID 155014798

IUPAC3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
SMILESC=C(CCC(CF)C(C)S)C(C)(CCC)CCC(C)C
InChIInChI=1S/C18H35FS/c1-7-11-18(6,12-10-14(2)3)15(4)8-9-17(13-19)16(5)20/h14,16-17,20H,4,7-13H2,1-3,5-6H3
InChIKeyPSPUICMGAKJASP-UHFFFAOYSA-N
MW302.54 g/mol
LogP6.47
Rot. Bonds11

About 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol

3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol (PubChem CID 155014798) has the molecular formula C18H35FS and a molecular weight of 302.54 g/mol. Its IUPAC name is 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol.

Molecular Properties

Compound Name3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
PubChem CID155014798
Molecular FormulaC18H35FS
Molecular Weight302.54 g/mol
Exact Mass302.24
IUPAC Name3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
SMILESC=C(CCC(CF)C(C)S)C(C)(CCC)CCC(C)C
InChIInChI=1S/C18H35FS/c1-7-11-18(6,12-10-14(2)3)15(4)8-9-17(13-19)16(5)20/h14,16-17,20H,4,7-13H2,1-3,5-6H3
InChIKeyPSPUICMGAKJASP-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.54
LogP ≤ 56.47
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

7,7,8,8-Tetrafluoro-5,10,13-trimethyl-6,9-dimethylidenetetradecane-2-thiol
CID 144809471
4-(1-Fluoroethyl)-4,5-dimethylhex-5-ene-1-thiol
CID 166941864
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
2-Ethyl-2-methyl-6-methylidenenonane-1-thiol
CID 89062066
11,11-Dimethyl-3-methylidenecyclotridecane-1-thiol
CID 123763613
6,18-Dimethylnonadec-18-ene-9-thiol
CID 123829978
2,2-Dimethyl-5-methylideneoctane-3-thiol
CID 126513944
(3E,6E,9E)-3,6,9,12,12-pentamethyl-2-(3-methylhexyl)tetradeca-3,6,9-triene-1-thiol
CID 129259906
5-(2,3-Dimethylbut-3-en-2-yl)-2,3-dimethylcyclohexa-3,4-diene-1-thiol
CID 130251713
6-Ethyl-3-methylidene-6-propylnonane-1-thiol
CID 132026463
2,6,6-Trimethyl-9-methylidenecycloundecane-1-thiol
CID 134287994

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol?
The IUPAC name of 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol (CID 155014798) is 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol.
What is the SMILES notation for 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol?
The canonical SMILES for 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol is C=C(CCC(CF)C(C)S)C(C)(CCC)CCC(C)C.
What is the InChIKey of 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol?
The InChIKey is PSPUICMGAKJASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35FS/c1-7-11-18(6,12-10-14(2)3)15(4)8-9-17(13-19)16(5)20/h14,16-17,20H,4,7-13H2,1-3,5-6H3.
What are the key properties of 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol?
3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol has a molecular weight of 302.54 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol is sourced from PubChem (CID 155014798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).