S-propyl 1-aminocyclopentane-1-carbothioate

C9H17NOS — CID 89220519

IUPACS-propyl 1-aminocyclopentane-1-carbothioate
SMILESCCCSC(=O)C1(N)CCCC1
InChIInChI=1S/C9H17NOS/c1-2-7-12-8(11)9(10)5-3-4-6-9/h2-7,10H2,1H3
InChIKeyLQQYALPQHPSPLN-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.93
Rot. Bonds3

About S-propyl 1-aminocyclopentane-1-carbothioate

S-propyl 1-aminocyclopentane-1-carbothioate (PubChem CID 89220519) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is S-propyl 1-aminocyclopentane-1-carbothioate.

Molecular Properties

Compound NameS-propyl 1-aminocyclopentane-1-carbothioate
PubChem CID89220519
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameS-propyl 1-aminocyclopentane-1-carbothioate
SMILESCCCSC(=O)C1(N)CCCC1
InChIInChI=1S/C9H17NOS/c1-2-7-12-8(11)9(10)5-3-4-6-9/h2-7,10H2,1H3
InChIKeyLQQYALPQHPSPLN-UHFFFAOYSA-N
XLogP1.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 1-aminocycloheptane-1-carboxylate
CID 43248011
1-aminocyclopentane-1-carboxamide;ethane
CID 176999310
1-propylsulfanylcyclohexan-1-amine
CID 68740722
1-amino-N,N-dipropylcyclobutane-1-carboxamide
CID 81167159
1-(1-aminocyclopentyl)-2-ethoxyethanone
CID 116558697
1-aminocyclopentane-1-carboxylic acid
CID 2901
1-aminocyclopentane-1-carboxamide
CID 139066563
1-amino-N-hexadecylcyclopentane-1-carboxamide;hydrochloride
CID 162369758
1-amino-N-pentanoylcyclopentane-1-carboxamide
CID 22172788
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
1-amino-N-propylsulfonylcyclohexane-1-carboxamide
CID 103307202

Frequently Asked Questions

What is the IUPAC name of S-propyl 1-aminocyclopentane-1-carbothioate?
The IUPAC name of S-propyl 1-aminocyclopentane-1-carbothioate (CID 89220519) is S-propyl 1-aminocyclopentane-1-carbothioate.
What is the SMILES notation for S-propyl 1-aminocyclopentane-1-carbothioate?
The canonical SMILES for S-propyl 1-aminocyclopentane-1-carbothioate is CCCSC(=O)C1(N)CCCC1.
What is the InChIKey of S-propyl 1-aminocyclopentane-1-carbothioate?
The InChIKey is LQQYALPQHPSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-7-12-8(11)9(10)5-3-4-6-9/h2-7,10H2,1H3.
What are the key properties of S-propyl 1-aminocyclopentane-1-carbothioate?
S-propyl 1-aminocyclopentane-1-carbothioate has a molecular weight of 187.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 1-aminocyclopentane-1-carbothioate is sourced from PubChem (CID 89220519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).