cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid

C9H17NO2S — CID 87573771

IUPACcis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid
SMILESNCCC[C@]1(C(=O)O)CCC[C@H]1S
InChIInChI=1S/C9H17NO2S/c10-6-2-5-9(8(11)12)4-1-3-7(9)13/h7,13H,1-6,10H2,(H,11,12)/t7-,9-/m1/s1
InChIKeyHTBHFQDQSULGDY-VXNVDRBHSA-N
MW203.31 g/mol
LogP1.28
Rot. Bonds4

About cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid

cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid (PubChem CID 87573771) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid
PubChem CID87573771
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namecis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid
SMILESNCCC[C@]1(C(=O)O)CCC[C@H]1S
InChIInChI=1S/C9H17NO2S/c10-6-2-5-9(8(11)12)4-1-3-7(9)13/h7,13H,1-6,10H2,(H,11,12)/t7-,9-/m1/s1
InChIKeyHTBHFQDQSULGDY-VXNVDRBHSA-N
XLogP1.28
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87573596
cis-(1R,2S)-1-[3-(phenylmethoxycarbonylamino)propyl]-2-sulfanylcyclopentane-1-carboxylic acid
CID 123426633
3-(1-bicyclo[3.1.0]hexanyl)propan-1-amine
CID 21392679
1-(4-hydroxybutyl)cyclohexane-1,2-dicarboxylic acid
CID 90859114
2-(hydroxymethyl)bicyclo[4.1.0]heptane-2-carboxylic acid
CID 167305094
(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230968
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
1-butyl-2-ethoxycycloundecane-1-carboxylic acid
CID 58781609
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
(2S)-2-[[(2S)-1-(3-aminopropyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentanecarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 18642229
1-(aminomethyl)cyclobutane-1-carboxylic acid
CID 23405971

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid (CID 87573771) is cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid is NCCC[C@]1(C(=O)O)CCC[C@H]1S.
What is the InChIKey of cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is HTBHFQDQSULGDY-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H17NO2S/c10-6-2-5-9(8(11)12)4-1-3-7(9)13/h7,13H,1-6,10H2,(H,11,12)/t7-,9-/m1/s1.
What are the key properties of cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid?
cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3-aminopropyl)-2-sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 87573771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).