(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol

C12H19F3O2S — CID 174079736

IUPAC(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol
SMILESC/C(S)=C(\C=C(O)C(C)C)OCCCC(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-8(2)10(16)7-11(9(3)18)17-6-4-5-12(13,14)15/h7-8,16,18H,4-6H2,1-3H3/b10-7?,11-9-
InChIKeySXZSZCNBHBCTIF-VDMHUTFVSA-N
MW284.34 g/mol
LogP4.60
Rot. Bonds6

About (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol

(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol (PubChem CID 174079736) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol.

Molecular Properties

Compound Name(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol
PubChem CID174079736
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Name(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol
SMILESC/C(S)=C(\C=C(O)C(C)C)OCCCC(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-8(2)10(16)7-11(9(3)18)17-6-4-5-12(13,14)15/h7-8,16,18H,4-6H2,1-3H3/b10-7?,11-9-
InChIKeySXZSZCNBHBCTIF-VDMHUTFVSA-N
XLogP4.60
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol?
The IUPAC name of (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol (CID 174079736) is (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol.
What is the SMILES notation for (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol?
The canonical SMILES for (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol is C/C(S)=C(\C=C(O)C(C)C)OCCCC(F)(F)F.
What is the InChIKey of (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol?
The InChIKey is SXZSZCNBHBCTIF-VDMHUTFVSA-N. The full InChI is InChI=1S/C12H19F3O2S/c1-8(2)10(16)7-11(9(3)18)17-6-4-5-12(13,14)15/h7-8,16,18H,4-6H2,1-3H3/b10-7?,11-9-.
What are the key properties of (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol?
(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol has a molecular weight of 284.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol is sourced from PubChem (CID 174079736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).