2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane

C11H18S2 — CID 162420462

IUPAC2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
SMILESC[C@]1(CC2SCCCS2)C=CCC1
InChIInChI=1S/C11H18S2/c1-11(5-2-3-6-11)9-10-12-7-4-8-13-10/h2,5,10H,3-4,6-9H2,1H3/t11-/m0/s1
InChIKeySYXQLLBIQZMPJP-NSHDSACASA-N
MW214.40 g/mol
LogP3.93
Rot. Bonds2

About 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane

2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane (PubChem CID 162420462) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
PubChem CID162420462
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
SMILESC[C@]1(CC2SCCCS2)C=CCC1
InChIInChI=1S/C11H18S2/c1-11(5-2-3-6-11)9-10-12-7-4-8-13-10/h2,5,10H,3-4,6-9H2,1H3/t11-/m0/s1
InChIKeySYXQLLBIQZMPJP-NSHDSACASA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane?
The IUPAC name of 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane (CID 162420462) is 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane.
What is the SMILES notation for 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane?
The canonical SMILES for 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane is C[C@]1(CC2SCCCS2)C=CCC1.
What is the InChIKey of 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane?
The InChIKey is SYXQLLBIQZMPJP-NSHDSACASA-N. The full InChI is InChI=1S/C11H18S2/c1-11(5-2-3-6-11)9-10-12-7-4-8-13-10/h2,5,10H,3-4,6-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane?
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane has a molecular weight of 214.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane is sourced from PubChem (CID 162420462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).