1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol

C10H18O4S — CID 174012030

IUPAC1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)OC2CS[C@@H](C(O)CO)C2(C)O1
InChIInChI=1S/C10H18O4S/c1-9(2)13-7-5-15-8(6(12)4-11)10(7,3)14-9/h6-8,11-12H,4-5H2,1-3H3/t6?,7?,8-,10?/m0/s1
InChIKeyQNPJOJJIYDHJSM-ZYOAUOPZSA-N
MW234.32 g/mol
LogP0.37
Rot. Bonds2

About 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol

1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (PubChem CID 174012030) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
PubChem CID174012030
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
SMILESCC1(C)OC2CS[C@@H](C(O)CO)C2(C)O1
InChIInChI=1S/C10H18O4S/c1-9(2)13-7-5-15-8(6(12)4-11)10(7,3)14-9/h6-8,11-12H,4-5H2,1-3H3/t6?,7?,8-,10?/m0/s1
InChIKeyQNPJOJJIYDHJSM-ZYOAUOPZSA-N
XLogP0.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The IUPAC name of 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol (CID 174012030) is 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol is CC1(C)OC2CS[C@@H](C(O)CO)C2(C)O1.
What is the InChIKey of 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
The InChIKey is QNPJOJJIYDHJSM-ZYOAUOPZSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(2)13-7-5-15-8(6(12)4-11)10(7,3)14-9/h6-8,11-12H,4-5H2,1-3H3/t6?,7?,8-,10?/m0/s1.
What are the key properties of 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol?
1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol has a molecular weight of 234.32 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol is sourced from PubChem (CID 174012030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).