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

C15H21F3OS — CID 143813996

IUPACethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
SMILESC=C.C=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O
InChIInChI=1S/C13H17F3OS.C2H4/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12;1-2/h4-5,7,10-12,17H,1,6H2,2-3H3;1-2H2/b9-5+;/t10-,11?,12?;/m1./s1
InChIKeyIDMBUCBQTQQSEI-DRSCKCSZSA-N
MW306.39 g/mol
LogP4.87
Rot. Bonds4

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

ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol (PubChem CID 143813996) has the molecular formula C15H21F3OS and a molecular weight of 306.39 g/mol. Its IUPAC name is ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol.

Molecular Properties

Compound Nameethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
PubChem CID143813996
Molecular FormulaC15H21F3OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Nameethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
SMILESC=C.C=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O
InChIInChI=1S/C13H17F3OS.C2H4/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12;1-2/h4-5,7,10-12,17H,1,6H2,2-3H3;1-2H2/b9-5+;/t10-,11?,12?;/m1./s1
InChIKeyIDMBUCBQTQQSEI-DRSCKCSZSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.87
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

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(1R,2S)-3-hexylsulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-(trifluoromethyl)cyclopent-3-en-1-ol
CID 140404097
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
4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol
CID 143813997
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 ethene;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 ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol (CID 143813996) is ethene;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 ethene;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 ethene;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=C[C@H](C/C=C(\C)C(F)(F)F)C1SC=C(C)C1O.
What is the InChIKey of ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
The InChIKey is IDMBUCBQTQQSEI-DRSCKCSZSA-N. The full InChI is InChI=1S/C13H17F3OS.C2H4/c1-4-10(6-5-9(3)13(14,15)16)12-11(17)8(2)7-18-12;1-2/h4-5,7,10-12,17H,1,6H2,2-3H3;1-2H2/b9-5+;/t10-,11?,12?;/m1./s1.
What are the key properties of ethene;4-methyl-2-[(3S,5E)-7,7,7-trifluoro-6-methylhepta-1,5-dien-3-yl]-2,3-dihydrothiophen-3-ol?
ethene;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 306.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;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 143813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).