1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol

C15H17F3OS — CID 69452976

IUPAC1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1(C)CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H17F3OS/c1-3-14(19,15(16,17)18)10-13(2)8-9-20-12-7-5-4-6-11(12)13/h3-7,19H,1,8-10H2,2H3
InChIKeyPIMDKRZQVLQECL-UHFFFAOYSA-N
MW302.36 g/mol
LogP4.31
Rot. Bonds3

About 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol

1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol (PubChem CID 69452976) has the molecular formula C15H17F3OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol
PubChem CID69452976
Molecular FormulaC15H17F3OS
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1(C)CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C15H17F3OS/c1-3-14(19,15(16,17)18)10-13(2)8-9-20-12-7-5-4-6-11(12)13/h3-7,19H,1,8-10H2,2H3
InChIKeyPIMDKRZQVLQECL-UHFFFAOYSA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol (CID 69452976) is 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol is C=CC(O)(CC1(C)CCSc2ccccc21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol?
The InChIKey is PIMDKRZQVLQECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3OS/c1-3-14(19,15(16,17)18)10-13(2)8-9-20-12-7-5-4-6-11(12)13/h3-7,19H,1,8-10H2,2H3.
What are the key properties of 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol?
1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol has a molecular weight of 302.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(4-methyl-2,3-dihydrothiochromen-4-yl)methyl]but-3-en-2-ol is sourced from PubChem (CID 69452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).