1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid

C12H18O3S — CID 79900289

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C12H18O3S/c13-10(14)12(2-3-12)9-1-5-15-11(7-9)4-6-16-8-11/h9H,1-8H2,(H,13,14)
InChIKeyRRLAVXDAUMQKJP-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.15
Rot. Bonds2

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid (PubChem CID 79900289) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid
PubChem CID79900289
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C12H18O3S/c13-10(14)12(2-3-12)9-1-5-15-11(7-9)4-6-16-8-11/h9H,1-8H2,(H,13,14)
InChIKeyRRLAVXDAUMQKJP-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 57111242
methyl 2-[(1R,4S,5S,6R)-4-hydroxy-6-methyl-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 66908453
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1-carboxylic acid
CID 79898797
3-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)oxolane-3-carboxylic acid
CID 79898799
2-Ethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hexanoic acid
CID 79899106
1-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)cyclobutane-1-carboxylic acid
CID 79899109
2-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)butanoic acid
CID 79899398
2-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)butanoic acid
CID 79899399
1-(1-Oxa-9-thiaspiro[5.5]undecan-4-yl)cyclobutane-1-carboxylic acid
CID 79899406
2-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)acetic acid
CID 79899685
2-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)pentanoic acid
CID 79900280
1-(6-Oxa-2-thiaspiro[4.5]decan-9-yl)cyclopentane-1-carboxylic acid
CID 79900285

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid (CID 79900289) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(C2CCOC3(CCSC3)C2)CC1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid?
The InChIKey is RRLAVXDAUMQKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c13-10(14)12(2-3-12)9-1-5-15-11(7-9)4-6-16-8-11/h9H,1-8H2,(H,13,14).
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79900289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).