ethane;3-pyrrolidin-1-ylpropane-1-thiol

C9H21NS — CID 168955695

IUPACethane;3-pyrrolidin-1-ylpropane-1-thiol
SMILESCC.SCCCN1CCCC1
InChIInChI=1S/C7H15NS.C2H6/c9-7-3-6-8-4-1-2-5-8;1-2/h9H,1-7H2;1-2H3
InChIKeyDPDLONYCRHAIJA-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.43
Rot. Bonds3

About ethane;3-pyrrolidin-1-ylpropane-1-thiol

ethane;3-pyrrolidin-1-ylpropane-1-thiol (PubChem CID 168955695) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is ethane;3-pyrrolidin-1-ylpropane-1-thiol.

Molecular Properties

Compound Nameethane;3-pyrrolidin-1-ylpropane-1-thiol
PubChem CID168955695
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Nameethane;3-pyrrolidin-1-ylpropane-1-thiol
SMILESCC.SCCCN1CCCC1
InChIInChI=1S/C7H15NS.C2H6/c9-7-3-6-8-4-1-2-5-8;1-2/h9H,1-7H2;1-2H3
InChIKeyDPDLONYCRHAIJA-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.43
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-(3-bromopropyl)pyrrolidine
CID 13034044
ethane;3-piperidin-1-ylpropan-1-amine
CID 142260047
1-butylazetidine;ethane
CID 143628082
ethane;1-nonylpiperidine
CID 177011009
7-(4-methylpiperazin-1-yl)heptane-1-thiol
CID 144712055
ethane;molecular hydrogen;3-pyrrolidin-1-ylpropan-1-amine
CID 145312268
1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 11062806
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
ethane;1-(3-nitrosopropyl)pyrrolidine
CID 142532162
1-methyl-4-(4-piperidin-1-ylbutyl)piperazine
CID 54547768
ethane;1-(2-methoxyethyl)pyrrolidine;1-(3-methoxypropyl)pyrrolidine
CID 143723108
1-octylazonane
CID 20533821

Frequently Asked Questions

What is the IUPAC name of ethane;3-pyrrolidin-1-ylpropane-1-thiol?
The IUPAC name of ethane;3-pyrrolidin-1-ylpropane-1-thiol (CID 168955695) is ethane;3-pyrrolidin-1-ylpropane-1-thiol.
What is the SMILES notation for ethane;3-pyrrolidin-1-ylpropane-1-thiol?
The canonical SMILES for ethane;3-pyrrolidin-1-ylpropane-1-thiol is CC.SCCCN1CCCC1.
What is the InChIKey of ethane;3-pyrrolidin-1-ylpropane-1-thiol?
The InChIKey is DPDLONYCRHAIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS.C2H6/c9-7-3-6-8-4-1-2-5-8;1-2/h9H,1-7H2;1-2H3.
What are the key properties of ethane;3-pyrrolidin-1-ylpropane-1-thiol?
ethane;3-pyrrolidin-1-ylpropane-1-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pyrrolidin-1-ylpropane-1-thiol is sourced from PubChem (CID 168955695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).