2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid

C12H22O2S — CID 170995164

IUPAC2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)O
InChIInChI=1S/C12H22O2S/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11+/m1/s1
InChIKeyIHVANHWVUOFLEK-VWYCJHECSA-N
MW230.37 g/mol
LogP3.27
Rot. Bonds4

About 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid

2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid (PubChem CID 170995164) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
PubChem CID170995164
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)O
InChIInChI=1S/C12H22O2S/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11+/m1/s1
InChIKeyIHVANHWVUOFLEK-VWYCJHECSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
4-methyl-2-(2-methylpropylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098596
2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
CID 21245671
carbonic acid;ethane-1,2-diol;(5-methyl-2-propan-2-ylcyclohexyl) hydrogen carbonate
CID 175332700
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetate
CID 10929175
2-[cyclopropyl-(5-methyl-2-propan-2-ylcyclohexyl)amino]acetic acid
CID 65057481
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
CID 57350907
3,3-dimethyl-5-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-5-oxopentanoic acid
CID 62934575
dodecanoic acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 122703177
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid?
The IUPAC name of 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid (CID 170995164) is 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid?
The canonical SMILES for 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1SCC(=O)O.
What is the InChIKey of 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid?
The InChIKey is IHVANHWVUOFLEK-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22O2S/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11+/m1/s1.
What are the key properties of 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid?
2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid has a molecular weight of 230.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid is sourced from PubChem (CID 170995164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).