4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one

C12H18O2S2 — CID 20758375

IUPAC4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one
SMILESC=S(CCC(CC(C)=O)OC)c1cccs1
InChIInChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)6-8-16(3)12-5-4-7-15-12/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyRQCKIXMVDHFANS-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.19
Rot. Bonds7

About 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one

4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one (PubChem CID 20758375) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one.

Molecular Properties

Compound Name4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one
PubChem CID20758375
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one
SMILESC=S(CCC(CC(C)=O)OC)c1cccs1
InChIInChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)6-8-16(3)12-5-4-7-15-12/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyRQCKIXMVDHFANS-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one?
The IUPAC name of 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one (CID 20758375) is 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one.
What is the SMILES notation for 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one?
The canonical SMILES for 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one is C=S(CCC(CC(C)=O)OC)c1cccs1.
What is the InChIKey of 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one?
The InChIKey is RQCKIXMVDHFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-10(13)9-11(14-2)6-8-16(3)12-5-4-7-15-12/h4-5,7,11H,3,6,8-9H2,1-2H3.
What are the key properties of 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one?
4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one has a molecular weight of 258.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[methylidene(thiophen-2-yl)-λ4-sulfanyl]hexan-2-one is sourced from PubChem (CID 20758375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).