2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid

C14H22O5S2 — CID 79901682

IUPAC2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C14H22O5S2/c15-12(16)8-13(2-3-13)10-21(17,18)11-1-5-19-14(7-11)4-6-20-9-14/h11H,1-10H2,(H,15,16)
InChIKeyRMYJQHKXZFOTRP-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.71
Rot. Bonds5

About 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid

2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 79901682) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID79901682
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C14H22O5S2/c15-12(16)8-13(2-3-13)10-21(17,18)11-1-5-19-14(7-11)4-6-20-9-14/h11H,1-10H2,(H,15,16)
InChIKeyRMYJQHKXZFOTRP-UHFFFAOYSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
CID 79906251
2-[1-[(3-methylcyclohexyl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65442326
2-[1-[(1,1-dioxothiolan-3-yl)sulfonylmethyl]cyclopropyl]acetic acid
CID 65444128
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-ol
CID 79922491
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine
CID 81193985
3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
CID 79894494
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
(1-aminocyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116576726
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
CID 79893882
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-3-ol
CID 79923999

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid (CID 79901682) is 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)C2CCOC3(CCSC3)C2)CC1.
What is the InChIKey of 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is RMYJQHKXZFOTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S2/c15-12(16)8-13(2-3-13)10-21(17,18)11-1-5-19-14(7-11)4-6-20-9-14/h11H,1-10H2,(H,15,16).
What are the key properties of 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 334.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 79901682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).