(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol

C11H19F3OS — CID 142012408

IUPAC(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
SMILESC/C(=C/O)CSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3/b10-8-
InChIKeyACYQIODKNZAGQX-NTMALXAHSA-N
MW256.33 g/mol
LogP4.69
Rot. Bonds8

About (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol

(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol (PubChem CID 142012408) has the molecular formula C11H19F3OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol.

Molecular Properties

Compound Name(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
PubChem CID142012408
Molecular FormulaC11H19F3OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol
SMILESC/C(=C/O)CSCCCCCCC(F)(F)F
InChIInChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3/b10-8-
InChIKeyACYQIODKNZAGQX-NTMALXAHSA-N
XLogP4.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
1-bromo-9-(5,5,5-trifluoropentylsulfanyl)nonane
CID 177335602
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
CID 170655572
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881
1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
CID 59366551
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440
1,1,1-trifluorohexadecane
CID 15685316
(E)-2-methyl-1-[(E)-2-methylbut-2-enyl]sulfanylbut-2-ene
CID 19352987
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The IUPAC name of (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol (CID 142012408) is (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol.
What is the SMILES notation for (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The canonical SMILES for (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol is C/C(=C/O)CSCCCCCCC(F)(F)F.
What is the InChIKey of (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
The InChIKey is ACYQIODKNZAGQX-NTMALXAHSA-N. The full InChI is InChI=1S/C11H19F3OS/c1-10(8-15)9-16-7-5-3-2-4-6-11(12,13)14/h8,15H,2-7,9H2,1H3/b10-8-.
What are the key properties of (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol?
(Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol has a molecular weight of 256.33 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-(7,7,7-trifluoroheptylsulfanyl)prop-1-en-1-ol is sourced from PubChem (CID 142012408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).