(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one

C14H26OS — CID 163731287

IUPAC(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one
SMILESC/C=C(/C(=O)CS1(C)CCCC1)C(C)CC
InChIInChI=1S/C14H26OS/c1-5-12(3)13(6-2)14(15)11-16(4)9-7-8-10-16/h6,12H,5,7-11H2,1-4H3/b13-6+
InChIKeyKZTORNRBTYVHER-AWNIVKPZSA-N
MW242.43 g/mol
LogP3.78
Rot. Bonds5

About (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one

(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one (PubChem CID 163731287) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one
PubChem CID163731287
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one
SMILESC/C=C(/C(=O)CS1(C)CCCC1)C(C)CC
InChIInChI=1S/C14H26OS/c1-5-12(3)13(6-2)14(15)11-16(4)9-7-8-10-16/h6,12H,5,7-11H2,1-4H3/b13-6+
InChIKeyKZTORNRBTYVHER-AWNIVKPZSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one?
The IUPAC name of (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one (CID 163731287) is (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one.
What is the SMILES notation for (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one?
The canonical SMILES for (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one is C/C=C(/C(=O)CS1(C)CCCC1)C(C)CC.
What is the InChIKey of (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one?
The InChIKey is KZTORNRBTYVHER-AWNIVKPZSA-N. The full InChI is InChI=1S/C14H26OS/c1-5-12(3)13(6-2)14(15)11-16(4)9-7-8-10-16/h6,12H,5,7-11H2,1-4H3/b13-6+.
What are the key properties of (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one?
(3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one has a molecular weight of 242.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-4-methyl-1-(1-methylthiolan-1-yl)hexan-2-one is sourced from PubChem (CID 163731287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).