1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione

C16H16Cl2O2S2 — CID 59419992

IUPAC1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione
SMILESCc1sc(Cl)cc1C(=O)CCCCC(=O)c1cc(Cl)sc1C
InChIInChI=1S/C16H16Cl2O2S2/c1-9-11(7-15(17)21-9)13(19)5-3-4-6-14(20)12-8-16(18)22-10(12)2/h7-8H,3-6H2,1-2H3
InChIKeyLZOFWWBGRBHLCP-UHFFFAOYSA-N
MW375.34 g/mol
LogP6.36
Rot. Bonds7

About 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione

1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione (PubChem CID 59419992) has the molecular formula C16H16Cl2O2S2 and a molecular weight of 375.34 g/mol. Its IUPAC name is 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione
PubChem CID59419992
Molecular FormulaC16H16Cl2O2S2
Molecular Weight375.34 g/mol
Exact Mass374.00
IUPAC Name1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione
SMILESCc1sc(Cl)cc1C(=O)CCCCC(=O)c1cc(Cl)sc1C
InChIInChI=1S/C16H16Cl2O2S2/c1-9-11(7-15(17)21-9)13(19)5-3-4-6-14(20)12-8-16(18)22-10(12)2/h7-8H,3-6H2,1-2H3
InChIKeyLZOFWWBGRBHLCP-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione (CID 59419992) is 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione is Cc1sc(Cl)cc1C(=O)CCCCC(=O)c1cc(Cl)sc1C.
What is the InChIKey of 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione?
The InChIKey is LZOFWWBGRBHLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O2S2/c1-9-11(7-15(17)21-9)13(19)5-3-4-6-14(20)12-8-16(18)22-10(12)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione?
1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione has a molecular weight of 375.34 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(5-chloro-2-methylthiophen-3-yl)hexane-1,6-dione is sourced from PubChem (CID 59419992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).