[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid

C7H12O4S — CID 145333613

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
SMILESCC1(C)OC[C@@H](COC(=O)S)O1
InChIInChI=1S/C7H12O4S/c1-7(2)10-4-5(11-7)3-9-6(8)12/h5H,3-4H2,1-2H3,(H,8,12)/t5-/m1/s1
InChIKeySEZHWXQKZMWZJU-RXMQYKEDSA-N
MW192.24 g/mol
LogP1.20
Rot. Bonds2

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid (PubChem CID 145333613) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
PubChem CID145333613
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
SMILESCC1(C)OC[C@@H](COC(=O)S)O1
InChIInChI=1S/C7H12O4S/c1-7(2)10-4-5(11-7)3-9-6(8)12/h5H,3-4H2,1-2H3,(H,8,12)/t5-/m1/s1
InChIKeySEZHWXQKZMWZJU-RXMQYKEDSA-N
XLogP1.20
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid (CID 145333613) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid is CC1(C)OC[C@@H](COC(=O)S)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid?
The InChIKey is SEZHWXQKZMWZJU-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12O4S/c1-7(2)10-4-5(11-7)3-9-6(8)12/h5H,3-4H2,1-2H3,(H,8,12)/t5-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid has a molecular weight of 192.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid is sourced from PubChem (CID 145333613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).