1-butylsulfanylpyrrolidine

C8H17NS — CID 87497851

IUPAC1-butylsulfanylpyrrolidine
SMILESCCCCSN1CCCC1
InChIInChI=1S/C8H17NS/c1-2-3-8-10-9-6-4-5-7-9/h2-8H2,1H3
InChIKeyMKMKKKRENYFGAQ-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.53
Rot. Bonds4

About 1-butylsulfanylpyrrolidine

1-butylsulfanylpyrrolidine (PubChem CID 87497851) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-butylsulfanylpyrrolidine.

Molecular Properties

Compound Name1-butylsulfanylpyrrolidine
PubChem CID87497851
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-butylsulfanylpyrrolidine
SMILESCCCCSN1CCCC1
InChIInChI=1S/C8H17NS/c1-2-3-8-10-9-6-4-5-7-9/h2-8H2,1H3
InChIKeyMKMKKKRENYFGAQ-UHFFFAOYSA-N
XLogP2.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Propanesulfenamide, N,N-dipropyl-
CID 3030905
1-Methylsulfanylpyrrolidine
CID 15113339
1-Tert-butylsulfanylpyrrolidine
CID 145103252
N,N-Dibutylpropanesulfenamide
CID 3030904
2-Methyl-1,2-thiazolidine
CID 13493124
2-Ethyl-1,2-thiazolidine
CID 13493125
N-ethylsulfanyl-N-propylpropan-1-amine
CID 14693713
N-ethyl-N-propylsulfanylpropan-1-amine
CID 19873162
4-(Pyrrolidin-1-yl)butane-1-thiol
CID 21833910
N-butyl-N-butylsulfanylbutan-1-amine
CID 22117134
4-Pyrrolidin-1-ylbutane-2-thiol
CID 23362342
5-Pyrrolidin-1-ylpentane-2-thiol
CID 23362348

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanylpyrrolidine?
The IUPAC name of 1-butylsulfanylpyrrolidine (CID 87497851) is 1-butylsulfanylpyrrolidine.
What is the SMILES notation for 1-butylsulfanylpyrrolidine?
The canonical SMILES for 1-butylsulfanylpyrrolidine is CCCCSN1CCCC1.
What is the InChIKey of 1-butylsulfanylpyrrolidine?
The InChIKey is MKMKKKRENYFGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-3-8-10-9-6-4-5-7-9/h2-8H2,1H3.
What are the key properties of 1-butylsulfanylpyrrolidine?
1-butylsulfanylpyrrolidine has a molecular weight of 159.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanylpyrrolidine is sourced from PubChem (CID 87497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).