CID 160726441

C6H6NaO3S — CID 160726441

IUPAC—
SMILESO=C(CO)Oc1cccs1.[Na]
InChIInChI=1S/C6H6O3S.Na/c7-4-5(8)9-6-2-1-3-10-6;/h1-3,7H,4H2;
InChIKeyRTTVWPMGKSXOPD-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.26
Rot. Bonds2

About CID 160726441

CID 160726441 (PubChem CID 160726441) has the molecular formula C6H6NaO3S and a molecular weight of 181.17 g/mol.

Molecular Properties

Compound NameCID 160726441
PubChem CID160726441
Molecular FormulaC6H6NaO3S
Molecular Weight181.17 g/mol
Exact Mass180.99
IUPAC Name—
SMILESO=C(CO)Oc1cccs1.[Na]
InChIInChI=1S/C6H6O3S.Na/c7-4-5(8)9-6-2-1-3-10-6;/h1-3,7H,4H2;
InChIKeyRTTVWPMGKSXOPD-UHFFFAOYSA-N
XLogP0.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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thiophen-2-yl pent-4-enoate
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dithiophen-2-yl 2-hydroxybutanedioate
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thiophen-2-yl acetate
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CID 67905364
CID 67905364
thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate
CID 174919096
acetic acid;2-methylprop-2-enoic acid;thiophen-2-yl 2-methylprop-2-enoate
CID 67582617
3-[5-(2-thiophen-2-yloxyacetyl)oxythiophen-2-yl]oxypropanoic acid
CID 138556055
(2-hydroxyphenyl) 2-hydroxyacetate
CID 54356800
11-thiophen-2-yloxyundecanoic acid
CID 69270363
3-thiophen-2-yloxypropane-1,2-diol
CID 13088133
2-methyl-2-thiophen-2-yloxypropanoic acid
CID 70544771

Frequently Asked Questions

What is the IUPAC name of CID 160726441?
The IUPAC name of CID 160726441 (CID 160726441) is not available.
What is the SMILES notation for CID 160726441?
The canonical SMILES for CID 160726441 is O=C(CO)Oc1cccs1.[Na].
What is the InChIKey of CID 160726441?
The InChIKey is RTTVWPMGKSXOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.Na/c7-4-5(8)9-6-2-1-3-10-6;/h1-3,7H,4H2;.
What are the key properties of CID 160726441?
CID 160726441 has a molecular weight of 181.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160726441 is sourced from PubChem (CID 160726441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).