(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone

C11H13ClOS2 — CID 103402247

IUPAC(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone
SMILESCc1csc(C(=O)C2(C)CCCS2)c1Cl
InChIInChI=1S/C11H13ClOS2/c1-7-6-14-9(8(7)12)10(13)11(2)4-3-5-15-11/h6H,3-5H2,1-2H3
InChIKeyDJJVZSNHIHKVOT-UHFFFAOYSA-N
MW260.81 g/mol
LogP4.18
Rot. Bonds2

About (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone

(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone (PubChem CID 103402247) has the molecular formula C11H13ClOS2 and a molecular weight of 260.81 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone
PubChem CID103402247
Molecular FormulaC11H13ClOS2
Molecular Weight260.81 g/mol
Exact Mass260.01
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone
SMILESCc1csc(C(=O)C2(C)CCCS2)c1Cl
InChIInChI=1S/C11H13ClOS2/c1-7-6-14-9(8(7)12)10(13)11(2)4-3-5-15-11/h6H,3-5H2,1-2H3
InChIKeyDJJVZSNHIHKVOT-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone (CID 103402247) is (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone is Cc1csc(C(=O)C2(C)CCCS2)c1Cl.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is DJJVZSNHIHKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS2/c1-7-6-14-9(8(7)12)10(13)11(2)4-3-5-15-11/h6H,3-5H2,1-2H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone?
(3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 260.81 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 103402247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).