ethane;1-ethylpyrrolidin-2-one;methanethiol

C9H21NOS — CID 91355228

IUPACethane;1-ethylpyrrolidin-2-one;methanethiol
SMILESCC.CCN1CCCC1=O.CS
InChIInChI=1S/C6H11NO.C2H6.CH4S/c1-2-7-5-3-4-6(7)8;2*1-2/h2-5H2,1H3;1-2H3;2H,1H3
InChIKeyWMWYIUWEBMUCMS-UHFFFAOYSA-N
MW191.34 g/mol
LogP2.20
Rot. Bonds1

About ethane;1-ethylpyrrolidin-2-one;methanethiol

ethane;1-ethylpyrrolidin-2-one;methanethiol (PubChem CID 91355228) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is ethane;1-ethylpyrrolidin-2-one;methanethiol.

Molecular Properties

Compound Nameethane;1-ethylpyrrolidin-2-one;methanethiol
PubChem CID91355228
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Nameethane;1-ethylpyrrolidin-2-one;methanethiol
SMILESCC.CCN1CCCC1=O.CS
InChIInChI=1S/C6H11NO.C2H6.CH4S/c1-2-7-5-3-4-6(7)8;2*1-2/h2-5H2,1H3;1-2H3;2H,1H3
InChIKeyWMWYIUWEBMUCMS-UHFFFAOYSA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 52.20
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

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CID 159147234
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CID 174895849
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CID 69270275
1-ethylpyrrolidin-2-one;oxolan-2-one
CID 19607213
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
trimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 3038567
2-(2-oxopyrrolidin-1-yl)ethanethioic S-acid
CID 57303794
3-ethyl-1-methyl-1,3-diazinan-4-one
CID 22323499
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1,4-diethyl-1,4-diazepane-2,3-dione
CID 12707289

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethylpyrrolidin-2-one;methanethiol?
The IUPAC name of ethane;1-ethylpyrrolidin-2-one;methanethiol (CID 91355228) is ethane;1-ethylpyrrolidin-2-one;methanethiol.
What is the SMILES notation for ethane;1-ethylpyrrolidin-2-one;methanethiol?
The canonical SMILES for ethane;1-ethylpyrrolidin-2-one;methanethiol is CC.CCN1CCCC1=O.CS.
What is the InChIKey of ethane;1-ethylpyrrolidin-2-one;methanethiol?
The InChIKey is WMWYIUWEBMUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C2H6.CH4S/c1-2-7-5-3-4-6(7)8;2*1-2/h2-5H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;1-ethylpyrrolidin-2-one;methanethiol?
ethane;1-ethylpyrrolidin-2-one;methanethiol has a molecular weight of 191.34 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethylpyrrolidin-2-one;methanethiol is sourced from PubChem (CID 91355228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).