1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol

C12H17ClOS — CID 65147193

IUPAC1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
SMILESOC1(Cc2ccc(Cl)s2)CCCCCC1
InChIInChI=1S/C12H17ClOS/c13-11-6-5-10(15-11)9-12(14)7-3-1-2-4-8-12/h5-6,14H,1-4,7-9H2
InChIKeyDJFKQEHSWKBLDI-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.03
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol

1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol (PubChem CID 65147193) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
PubChem CID65147193
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
SMILESOC1(Cc2ccc(Cl)s2)CCCCCC1
InChIInChI=1S/C12H17ClOS/c13-11-6-5-10(15-11)9-12(14)7-3-1-2-4-8-12/h5-6,14H,1-4,7-9H2
InChIKeyDJFKQEHSWKBLDI-UHFFFAOYSA-N
XLogP4.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol (CID 65147193) is 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol is OC1(Cc2ccc(Cl)s2)CCCCCC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol?
The InChIKey is DJFKQEHSWKBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c13-11-6-5-10(15-11)9-12(14)7-3-1-2-4-8-12/h5-6,14H,1-4,7-9H2.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol?
1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol has a molecular weight of 244.79 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 65147193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).