7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane

C14H17ClOS — CID 145153891

IUPAC7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane
SMILESCC.CC1OCCc2c1sc1cc(Cl)ccc21
InChIInChI=1S/C12H11ClOS.C2H6/c1-7-12-10(4-5-14-7)9-3-2-8(13)6-11(9)15-12;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3
InChIKeyHRTOXKMPUXXFQK-UHFFFAOYSA-N
MW268.81 g/mol
LogP5.21
Rot. Bonds

About 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane

7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane (PubChem CID 145153891) has the molecular formula C14H17ClOS and a molecular weight of 268.81 g/mol. Its IUPAC name is 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane.

Molecular Properties

Compound Name7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane
PubChem CID145153891
Molecular FormulaC14H17ClOS
Molecular Weight268.81 g/mol
Exact Mass268.07
IUPAC Name7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane
SMILESCC.CC1OCCc2c1sc1cc(Cl)ccc21
InChIInChI=1S/C12H11ClOS.C2H6/c1-7-12-10(4-5-14-7)9-3-2-8(13)6-11(9)15-12;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3
InChIKeyHRTOXKMPUXXFQK-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.81
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane?
The IUPAC name of 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane (CID 145153891) is 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane.
What is the SMILES notation for 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane?
The canonical SMILES for 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane is CC.CC1OCCc2c1sc1cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane?
The InChIKey is HRTOXKMPUXXFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS.C2H6/c1-7-12-10(4-5-14-7)9-3-2-8(13)6-11(9)15-12;1-2/h2-3,6-7H,4-5H2,1H3;1-2H3.
What are the key properties of 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane?
7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane has a molecular weight of 268.81 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran;ethane is sourced from PubChem (CID 145153891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).