(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one

C13H22OS — CID 57194019

IUPAC(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one
SMILESCCC/C(C(C)=O)=C(\C)C1CCCSC1
InChIInChI=1S/C13H22OS/c1-4-6-13(11(3)14)10(2)12-7-5-8-15-9-12/h12H,4-9H2,1-3H3/b13-10-
InChIKeyZXUNVUOFIFNQQR-RAXLEYEMSA-N
MW226.38 g/mol
LogP3.84
Rot. Bonds4

About (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one

(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one (PubChem CID 57194019) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one.

Molecular Properties

Compound Name(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one
PubChem CID57194019
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one
SMILESCCC/C(C(C)=O)=C(\C)C1CCCSC1
InChIInChI=1S/C13H22OS/c1-4-6-13(11(3)14)10(2)12-7-5-8-15-9-12/h12H,4-9H2,1-3H3/b13-10-
InChIKeyZXUNVUOFIFNQQR-RAXLEYEMSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one?
The IUPAC name of (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one (CID 57194019) is (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one.
What is the SMILES notation for (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one?
The canonical SMILES for (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one is CCC/C(C(C)=O)=C(\C)C1CCCSC1.
What is the InChIKey of (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one?
The InChIKey is ZXUNVUOFIFNQQR-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H22OS/c1-4-6-13(11(3)14)10(2)12-7-5-8-15-9-12/h12H,4-9H2,1-3H3/b13-10-.
What are the key properties of (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one?
(3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one has a molecular weight of 226.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(thian-3-yl)ethylidene]hexan-2-one is sourced from PubChem (CID 57194019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).