4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol

C13H17F3OS — CID 143813997

IUPAC4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
SMILESC=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O
InChIInChI=1S/C13H17F3OS/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12/h4-5,7,10-12,17H,1,6H2,2-3H3/b9-5+/t10-,11?,12?/m1/s1
InChIKeyKDWJHUXTRYNCKH-NWCIMZCASA-N
MW278.34 g/mol
LogP4.07
Rot. Bonds4

About 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol

4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol (PubChem CID 143813997) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol.

Molecular Properties

Compound Name4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
PubChem CID143813997
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
SMILESC=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O
InChIInChI=1S/C13H17F3OS/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12/h4-5,7,10-12,17H,1,6H2,2-3H3/b9-5+/t10-,11?,12?/m1/s1
InChIKeyKDWJHUXTRYNCKH-NWCIMZCASA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-3-hexylsulfanyl-2-[(3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
CID 57170794
(1R,2S)-3-hexylsulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
CID 140404097
ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813996
5,5-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethyl]cyclohex-2-en-1-ol
CID 116627292
3-[2-(Trifluoromethylsulfanyl)ethyl]cyclopent-2-en-1-ol
CID 116627293
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
1-Cyclopent-2-en-1-yl-2-[dimethyl(methyl)-lambda4-sulfanyl]ethanol
CID 91475778
2-Methyl-5-[(1-methylidenethiophen-2-yl)methyl]cyclohex-2-en-1-ol
CID 150205104

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
The IUPAC name of 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol (CID 143813997) is 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol.
What is the SMILES notation for 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
The canonical SMILES for 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol is C=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O.
What is the InChIKey of 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
The InChIKey is KDWJHUXTRYNCKH-NWCIMZCASA-N. The full InChI is InChI=1S/C13H17F3OS/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12/h4-5,7,10-12,17H,1,6H2,2-3H3/b9-5+/t10-,11?,12?/m1/s1.
What are the key properties of 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol has a molecular weight of 278.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol is sourced from PubChem (CID 143813997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).