2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol

C13H22OS2 — CID 101388173

IUPAC2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol
SMILESC=C[C@@H]1CCC2(SCCCS2)[C@@]1(C)CCO
InChIInChI=1S/C13H22OS2/c1-3-11-5-6-13(12(11,2)7-8-14)15-9-4-10-16-13/h3,11,14H,1,4-10H2,2H3/t11-,12+/m1/s1
InChIKeyLFKMLNVVKPDHGS-NEPJUHHUSA-N
MW258.45 g/mol
LogP3.54
Rot. Bonds3

About 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol

2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol (PubChem CID 101388173) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol
PubChem CID101388173
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Name2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol
SMILESC=C[C@@H]1CCC2(SCCCS2)[C@@]1(C)CCO
InChIInChI=1S/C13H22OS2/c1-3-11-5-6-13(12(11,2)7-8-14)15-9-4-10-16-13/h3,11,14H,1,4-10H2,2H3/t11-,12+/m1/s1
InChIKeyLFKMLNVVKPDHGS-NEPJUHHUSA-N
XLogP3.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 53.54
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 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol?
The IUPAC name of 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol (CID 101388173) is 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol.
What is the SMILES notation for 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol?
The canonical SMILES for 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol is C=C[C@@H]1CCC2(SCCCS2)[C@@]1(C)CCO.
What is the InChIKey of 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol?
The InChIKey is LFKMLNVVKPDHGS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22OS2/c1-3-11-5-6-13(12(11,2)7-8-14)15-9-4-10-16-13/h3,11,14H,1,4-10H2,2H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol?
2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol has a molecular weight of 258.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-ethenyl-4-methyl-6,10-dithiaspiro[4.5]decan-4-yl]ethanol is sourced from PubChem (CID 101388173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).