(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione

C11H18O3S — CID 11064250

IUPAC(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione
SMILESCC(C)(O)[C@@H]1CC[C@]1(C)[C@H]1COC(=S)O1
InChIInChI=1S/C11H18O3S/c1-10(2,12)7-4-5-11(7,3)8-6-13-9(15)14-8/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyPOBFFZHJRXPAKA-RNSXUZJQSA-N
MW230.33 g/mol
LogP1.87
Rot. Bonds2

About (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione

(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione (PubChem CID 11064250) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione
PubChem CID11064250
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione
SMILESCC(C)(O)[C@@H]1CC[C@]1(C)[C@H]1COC(=S)O1
InChIInChI=1S/C11H18O3S/c1-10(2,12)7-4-5-11(7,3)8-6-13-9(15)14-8/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1
InChIKeyPOBFFZHJRXPAKA-RNSXUZJQSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione?
The IUPAC name of (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione (CID 11064250) is (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione.
What is the SMILES notation for (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione?
The canonical SMILES for (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione is CC(C)(O)[C@@H]1CC[C@]1(C)[C@H]1COC(=S)O1.
What is the InChIKey of (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione?
The InChIKey is POBFFZHJRXPAKA-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H18O3S/c1-10(2,12)7-4-5-11(7,3)8-6-13-9(15)14-8/h7-8,12H,4-6H2,1-3H3/t7-,8+,11-/m0/s1.
What are the key properties of (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione?
(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione has a molecular weight of 230.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione is sourced from PubChem (CID 11064250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).