(E,6S)-6-tert-butylsulfanylhept-3-en-2-one

C11H20OS — CID 134966822

IUPAC(E,6S)-6-tert-butylsulfanylhept-3-en-2-one
SMILESCC(=O)/C=C/C[C@H](C)SC(C)(C)C
InChIInChI=1S/C11H20OS/c1-9(12)7-6-8-10(2)13-11(3,4)5/h6-7,10H,8H2,1-5H3/b7-6+/t10-/m0/s1
InChIKeyMHSMLSBBRDNJBE-FGEFZZPRSA-N
MW200.35 g/mol
LogP3.44
Rot. Bonds4

About (E,6S)-6-tert-butylsulfanylhept-3-en-2-one

(E,6S)-6-tert-butylsulfanylhept-3-en-2-one (PubChem CID 134966822) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (E,6S)-6-tert-butylsulfanylhept-3-en-2-one.

Molecular Properties

Compound Name(E,6S)-6-tert-butylsulfanylhept-3-en-2-one
PubChem CID134966822
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(E,6S)-6-tert-butylsulfanylhept-3-en-2-one
SMILESCC(=O)/C=C/C[C@H](C)SC(C)(C)C
InChIInChI=1S/C11H20OS/c1-9(12)7-6-8-10(2)13-11(3,4)5/h6-7,10H,8H2,1-5H3/b7-6+/t10-/m0/s1
InChIKeyMHSMLSBBRDNJBE-FGEFZZPRSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,6S)-6-tert-butylsulfanylhept-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,6S)-6-tert-butylsulfanylhept-3-en-2-one?
The IUPAC name of (E,6S)-6-tert-butylsulfanylhept-3-en-2-one (CID 134966822) is (E,6S)-6-tert-butylsulfanylhept-3-en-2-one.
What is the SMILES notation for (E,6S)-6-tert-butylsulfanylhept-3-en-2-one?
The canonical SMILES for (E,6S)-6-tert-butylsulfanylhept-3-en-2-one is CC(=O)/C=C/C[C@H](C)SC(C)(C)C.
What is the InChIKey of (E,6S)-6-tert-butylsulfanylhept-3-en-2-one?
The InChIKey is MHSMLSBBRDNJBE-FGEFZZPRSA-N. The full InChI is InChI=1S/C11H20OS/c1-9(12)7-6-8-10(2)13-11(3,4)5/h6-7,10H,8H2,1-5H3/b7-6+/t10-/m0/s1.
What are the key properties of (E,6S)-6-tert-butylsulfanylhept-3-en-2-one?
(E,6S)-6-tert-butylsulfanylhept-3-en-2-one has a molecular weight of 200.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-6-tert-butylsulfanylhept-3-en-2-one is sourced from PubChem (CID 134966822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).