methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane

C12H21NS — CID 178104354

IUPACmethyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane
SMILESC=S(C)C1CCN(CC#CC(C)C)C1
InChIInChI=1S/C12H21NS/c1-11(2)6-5-8-13-9-7-12(10-13)14(3)4/h11-12H,3,7-10H2,1-2,4H3
InChIKeyKPOBKVJOJSVRID-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.05
Rot. Bonds2

About methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane

methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane (PubChem CID 178104354) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane.

Molecular Properties

Compound Namemethyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane
PubChem CID178104354
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Namemethyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane
SMILESC=S(C)C1CCN(CC#CC(C)C)C1
InChIInChI=1S/C12H21NS/c1-11(2)6-5-8-13-9-7-12(10-13)14(3)4/h11-12H,3,7-10H2,1-2,4H3
InChIKeyKPOBKVJOJSVRID-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(4-methylpent-2-ynyl)piperidin-4-amine
CID 58949437
1-[1-(4-methylpentyl)piperidin-4-yl]-4-(4-methylpent-2-ynyl)piperazine
CID 177125916
(3S,4R)-1-ethyl-3-fluoro-4-(4-methylpent-2-ynoxy)piperidine
CID 169213752
1-methyl-3-(4-methylpent-2-ynyl)azetidine
CID 176599152
8-(4-methylpent-2-ynyl)-5-oxa-8-azaspiro[3.5]nonane
CID 171591165
N,N-dimethyl-1-[1-(5-methylhex-3-ynyl)piperidin-4-yl]methanamine
CID 142616104
ethane;1-ethyl-4-(3-methylbut-1-ynyl)piperidine
CID 154671858
5-pyrrolidin-1-ylpent-3-yn-2-ol
CID 3480981
1-(2-methylsulfinylethyl)-4-propan-2-ylpiperidine
CID 59762014
2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile
CID 170381955
ethane;4-ethenoxy-1-[4-(4-methylpent-2-ynyl)piperazin-1-yl]butan-1-one
CID 167519685
4-[4-(2-methylpropyl)piperidin-1-yl]-N-propan-2-ylbut-2-yn-1-amine
CID 155739800

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane?
The IUPAC name of methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane (CID 178104354) is methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane.
What is the SMILES notation for methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane?
The canonical SMILES for methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane is C=S(C)C1CCN(CC#CC(C)C)C1.
What is the InChIKey of methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane?
The InChIKey is KPOBKVJOJSVRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-11(2)6-5-8-13-9-7-12(10-13)14(3)4/h11-12H,3,7-10H2,1-2,4H3.
What are the key properties of methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane?
methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane has a molecular weight of 211.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-methylidene-[1-(4-methylpent-2-ynyl)pyrrolidin-3-yl]-λ4-sulfane is sourced from PubChem (CID 178104354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).