benzenethiol;ethane;1-phenylethanone;pyrrolidine

C20H29NOS — CID 143200177

IUPACbenzenethiol;ethane;1-phenylethanone;pyrrolidine
SMILESC1CCNC1.CC.CC(=O)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C8H8O.C6H6S.C4H9N.C2H6/c1-7(9)8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2/h2-6H,1H3;1-5,7H;5H,1-4H2;1-2H3
InChIKeyBJLFBBYSXRRLCQ-UHFFFAOYSA-N
MW331.53 g/mol
LogP5.26
Rot. Bonds1

About benzenethiol;ethane;1-phenylethanone;pyrrolidine

benzenethiol;ethane;1-phenylethanone;pyrrolidine (PubChem CID 143200177) has the molecular formula C20H29NOS and a molecular weight of 331.53 g/mol. Its IUPAC name is benzenethiol;ethane;1-phenylethanone;pyrrolidine.

Molecular Properties

Compound Namebenzenethiol;ethane;1-phenylethanone;pyrrolidine
PubChem CID143200177
Molecular FormulaC20H29NOS
Molecular Weight331.53 g/mol
Exact Mass331.20
IUPAC Namebenzenethiol;ethane;1-phenylethanone;pyrrolidine
SMILESC1CCNC1.CC.CC(=O)c1ccccc1.Sc1ccccc1
InChIInChI=1S/C8H8O.C6H6S.C4H9N.C2H6/c1-7(9)8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2/h2-6H,1H3;1-5,7H;5H,1-4H2;1-2H3
InChIKeyBJLFBBYSXRRLCQ-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
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CID 175276149
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
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1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of benzenethiol;ethane;1-phenylethanone;pyrrolidine?
The IUPAC name of benzenethiol;ethane;1-phenylethanone;pyrrolidine (CID 143200177) is benzenethiol;ethane;1-phenylethanone;pyrrolidine.
What is the SMILES notation for benzenethiol;ethane;1-phenylethanone;pyrrolidine?
The canonical SMILES for benzenethiol;ethane;1-phenylethanone;pyrrolidine is C1CCNC1.CC.CC(=O)c1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;ethane;1-phenylethanone;pyrrolidine?
The InChIKey is BJLFBBYSXRRLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H6S.C4H9N.C2H6/c1-7(9)8-5-3-2-4-6-8;7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2/h2-6H,1H3;1-5,7H;5H,1-4H2;1-2H3.
What are the key properties of benzenethiol;ethane;1-phenylethanone;pyrrolidine?
benzenethiol;ethane;1-phenylethanone;pyrrolidine has a molecular weight of 331.53 g/mol, XLogP of 5.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;ethane;1-phenylethanone;pyrrolidine is sourced from PubChem (CID 143200177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).