3-pyrrolidin-1-ylbutane-1-thiol

C8H17NS — CID 23362416

IUPAC3-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(CCS)N1CCCC1
InChIInChI=1S/C8H17NS/c1-8(4-7-10)9-5-2-3-6-9/h8,10H,2-7H2,1H3
InChIKeyLVDKDTOANFDQHZ-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.79
Rot. Bonds3

About 3-pyrrolidin-1-ylbutane-1-thiol

3-pyrrolidin-1-ylbutane-1-thiol (PubChem CID 23362416) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylbutane-1-thiol.

Molecular Properties

Compound Name3-pyrrolidin-1-ylbutane-1-thiol
PubChem CID23362416
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-pyrrolidin-1-ylbutane-1-thiol
SMILESCC(CCS)N1CCCC1
InChIInChI=1S/C8H17NS/c1-8(4-7-10)9-5-2-3-6-9/h8,10H,2-7H2,1H3
InChIKeyLVDKDTOANFDQHZ-UHFFFAOYSA-N
XLogP1.79
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-piperidin-1-ylpentan-2-yl)piperidine
CID 174442116
1-(4-methylpentan-2-yl)pyrrolidine
CID 59761841
3-(azocan-1-yl)-N-propan-2-ylbutan-1-amine
CID 62418445
1-dodecan-2-ylpyrrolidine
CID 70871228
1-(5-methyloctan-2-yl)piperidine
CID 130243684
N-(3-pyrrolidin-1-ylbutyl)ethanimine
CID 123254325
methanol;2-pyrrolidin-1-ylpropan-1-ol
CID 172620475
3-piperidin-1-yl-N-propylbutan-1-amine
CID 62425080
1-[1-(azacyclotetradec-1-yl)propan-2-yl]-azacyclotetradecane
CID 69225763
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
N-methyl-4-pyrrolidin-1-ylpentan-2-amine
CID 64709027
1-(4,4-dimethylpentan-2-yl)azepane
CID 130352451

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylbutane-1-thiol?
The IUPAC name of 3-pyrrolidin-1-ylbutane-1-thiol (CID 23362416) is 3-pyrrolidin-1-ylbutane-1-thiol.
What is the SMILES notation for 3-pyrrolidin-1-ylbutane-1-thiol?
The canonical SMILES for 3-pyrrolidin-1-ylbutane-1-thiol is CC(CCS)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylbutane-1-thiol?
The InChIKey is LVDKDTOANFDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(4-7-10)9-5-2-3-6-9/h8,10H,2-7H2,1H3.
What are the key properties of 3-pyrrolidin-1-ylbutane-1-thiol?
3-pyrrolidin-1-ylbutane-1-thiol has a molecular weight of 159.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylbutane-1-thiol is sourced from PubChem (CID 23362416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).