1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol

C12H20OS2 — CID 102513538

IUPAC1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol
SMILESC=CC1(CC2(O)CCCC2)SCCCS1
InChIInChI=1S/C12H20OS2/c1-2-12(14-8-5-9-15-12)10-11(13)6-3-4-7-11/h2,13H,1,3-10H2
InChIKeyDKBKFDVOZRBJCQ-UHFFFAOYSA-N
MW244.42 g/mol
LogP3.43
Rot. Bonds3

About 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol

1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol (PubChem CID 102513538) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol
PubChem CID102513538
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol
SMILESC=CC1(CC2(O)CCCC2)SCCCS1
InChIInChI=1S/C12H20OS2/c1-2-12(14-8-5-9-15-12)10-11(13)6-3-4-7-11/h2,13H,1,3-10H2
InChIKeyDKBKFDVOZRBJCQ-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
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 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol (CID 102513538) is 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol is C=CC1(CC2(O)CCCC2)SCCCS1.
What is the InChIKey of 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol?
The InChIKey is DKBKFDVOZRBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-2-12(14-8-5-9-15-12)10-11(13)6-3-4-7-11/h2,13H,1,3-10H2.
What are the key properties of 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol?
1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol has a molecular weight of 244.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethenyl-1,3-dithian-2-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 102513538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).