3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

C16H13ClO2S — CID 22959242

IUPAC3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1OC2CC=CC2C1Cc1csc2cc(Cl)ccc12
InChIInChI=1S/C16H13ClO2S/c17-10-4-5-11-9(8-20-15(11)7-10)6-13-12-2-1-3-14(12)19-16(13)18/h1-2,4-5,7-8,12-14H,3,6H2
InChIKeyARRGSLPTCMPRDJ-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.21
Rot. Bonds2

About 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one

3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 22959242) has the molecular formula C16H13ClO2S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID22959242
Molecular FormulaC16H13ClO2S
Molecular Weight304.80 g/mol
Exact Mass304.03
IUPAC Name3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1OC2CC=CC2C1Cc1csc2cc(Cl)ccc12
InChIInChI=1S/C16H13ClO2S/c17-10-4-5-11-9(8-20-15(11)7-10)6-13-12-2-1-3-14(12)19-16(13)18/h1-2,4-5,7-8,12-14H,3,6H2
InChIKeyARRGSLPTCMPRDJ-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 22959242) is 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1OC2CC=CC2C1Cc1csc2cc(Cl)ccc12.
What is the InChIKey of 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is ARRGSLPTCMPRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2S/c17-10-4-5-11-9(8-20-15(11)7-10)6-13-12-2-1-3-14(12)19-16(13)18/h1-2,4-5,7-8,12-14H,3,6H2.
What are the key properties of 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one?
3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 304.80 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1-benzothiophen-3-yl)methyl]-3,3a,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22959242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).