1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol

C11H13ClOS — CID 130679593

IUPAC1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol
SMILESOC1(Cc2csc(Cl)c2)C=CCCC1
InChIInChI=1S/C11H13ClOS/c12-10-6-9(8-14-10)7-11(13)4-2-1-3-5-11/h2,4,6,8,13H,1,3,5,7H2
InChIKeyCSTXNPZTCOPHAT-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.42
Rot. Bonds2

About 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol

1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol (PubChem CID 130679593) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol
PubChem CID130679593
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol
SMILESOC1(Cc2csc(Cl)c2)C=CCCC1
InChIInChI=1S/C11H13ClOS/c12-10-6-9(8-14-10)7-11(13)4-2-1-3-5-11/h2,4,6,8,13H,1,3,5,7H2
InChIKeyCSTXNPZTCOPHAT-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol (CID 130679593) is 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol is OC1(Cc2csc(Cl)c2)C=CCCC1.
What is the InChIKey of 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol?
The InChIKey is CSTXNPZTCOPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c12-10-6-9(8-14-10)7-11(13)4-2-1-3-5-11/h2,4,6,8,13H,1,3,5,7H2.
What are the key properties of 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol?
1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol has a molecular weight of 228.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-3-yl)methyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 130679593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).