1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol

C12H20O2S2 — CID 14738014

IUPAC1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
SMILESC/C=C/[C@@]1(C2(O)CCCC2)SCCCS1=O
InChIInChI=1S/C12H20O2S2/c1-2-6-12(11(13)7-3-4-8-11)15-9-5-10-16(12)14/h2,6,13H,3-5,7-10H2,1H3/b6-2+/t12-,16?/m1/s1
InChIKeyKKBBHAUMHIULJO-GEGPNDGHSA-N
MW260.42 g/mol
LogP2.45
Rot. Bonds2

About 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol

1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol (PubChem CID 14738014) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
PubChem CID14738014
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol
SMILESC/C=C/[C@@]1(C2(O)CCCC2)SCCCS1=O
InChIInChI=1S/C12H20O2S2/c1-2-6-12(11(13)7-3-4-8-11)15-9-5-10-16(12)14/h2,6,13H,3-5,7-10H2,1H3/b6-2+/t12-,16?/m1/s1
InChIKeyKKBBHAUMHIULJO-GEGPNDGHSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethenyl-1,3-dithian-2-yl)cyclopentan-1-ol
CID 12575577
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclohexan-1-ol
CID 14738016
1-[(1E)-1-(1-oxo-1,3-dithian-2-ylidene)propan-2-yl]cyclohex-2-en-1-ol
CID 14738024
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
CID 46215752

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol?
The IUPAC name of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol (CID 14738014) is 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol?
The canonical SMILES for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol is C/C=C/[C@@]1(C2(O)CCCC2)SCCCS1=O.
What is the InChIKey of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol?
The InChIKey is KKBBHAUMHIULJO-GEGPNDGHSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-2-6-12(11(13)7-3-4-8-11)15-9-5-10-16(12)14/h2,6,13H,3-5,7-10H2,1H3/b6-2+/t12-,16?/m1/s1.
What are the key properties of 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol?
1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol has a molecular weight of 260.42 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]cyclopentan-1-ol is sourced from PubChem (CID 14738014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).