CID 10446138

C12H13LiO3S2 — CID 10446138

IUPAC—
SMILESCOc1c([C-]2SCCCS2)ccc2c1OCO2.[Li+]
InChIInChI=1S/C12H13O3S2.Li/c1-13-10-8(12-16-5-2-6-17-12)3-4-9-11(10)15-7-14-9;/h3-4H,2,5-7H2,1H3;/q-1;+1
InChIKeyNICAJVOABLORIX-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.14
Rot. Bonds2

About CID 10446138

CID 10446138 (PubChem CID 10446138) has the molecular formula C12H13LiO3S2 and a molecular weight of 276.31 g/mol.

Molecular Properties

Compound NameCID 10446138
PubChem CID10446138
Molecular FormulaC12H13LiO3S2
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name—
SMILESCOc1c([C-]2SCCCS2)ccc2c1OCO2.[Li+]
InChIInChI=1S/C12H13O3S2.Li/c1-13-10-8(12-16-5-2-6-17-12)3-4-9-11(10)15-7-14-9;/h3-4H,2,5-7H2,1H3;/q-1;+1
InChIKeyNICAJVOABLORIX-UHFFFAOYSA-N
XLogP0.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-methoxy-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 84714862
1-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-ol
CID 117317889
1-(4-methoxy-1,3-benzodioxol-5-yl)cyclobutan-1-amine
CID 117315660
2-(4-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 11127161
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
4-(4-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117337608
4,9-dimethoxybenzo[f][1,3]benzodioxole
CID 12558262
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
1-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117415471
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470

Frequently Asked Questions

What is the IUPAC name of CID 10446138?
The IUPAC name of CID 10446138 (CID 10446138) is not available.
What is the SMILES notation for CID 10446138?
The canonical SMILES for CID 10446138 is COc1c([C-]2SCCCS2)ccc2c1OCO2.[Li+].
What is the InChIKey of CID 10446138?
The InChIKey is NICAJVOABLORIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O3S2.Li/c1-13-10-8(12-16-5-2-6-17-12)3-4-9-11(10)15-7-14-9;/h3-4H,2,5-7H2,1H3;/q-1;+1.
What are the key properties of CID 10446138?
CID 10446138 has a molecular weight of 276.31 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10446138 is sourced from PubChem (CID 10446138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).