(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one

C16H17F3OS — CID 134938900

IUPAC(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one
SMILESC=CC[C@@]1(Cc2ccc(C(F)(F)F)cc2)CSCCC1=O
InChIInChI=1S/C16H17F3OS/c1-2-8-15(11-21-9-7-14(15)20)10-12-3-5-13(6-4-12)16(17,18)19/h2-6H,1,7-11H2/t15-/m1/s1
InChIKeyDRMSNTDSCZKPCI-OAHLLOKOSA-N
MW314.37 g/mol
LogP4.52
Rot. Bonds4

About (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one

(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one (PubChem CID 134938900) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one
PubChem CID134938900
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one
SMILESC=CC[C@@]1(Cc2ccc(C(F)(F)F)cc2)CSCCC1=O
InChIInChI=1S/C16H17F3OS/c1-2-8-15(11-21-9-7-14(15)20)10-12-3-5-13(6-4-12)16(17,18)19/h2-6H,1,7-11H2/t15-/m1/s1
InChIKeyDRMSNTDSCZKPCI-OAHLLOKOSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one?
The IUPAC name of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one (CID 134938900) is (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one.
What is the SMILES notation for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one?
The canonical SMILES for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one is C=CC[C@@]1(Cc2ccc(C(F)(F)F)cc2)CSCCC1=O.
What is the InChIKey of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one?
The InChIKey is DRMSNTDSCZKPCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17F3OS/c1-2-8-15(11-21-9-7-14(15)20)10-12-3-5-13(6-4-12)16(17,18)19/h2-6H,1,7-11H2/t15-/m1/s1.
What are the key properties of (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one?
(3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one has a molecular weight of 314.37 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-4-one is sourced from PubChem (CID 134938900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).