sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde

C18H35NaO3S — CID 160571115

IUPACsodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
SMILESC=C[C@H]1OC1CCCCC.CCCCCC1O[C@@H]1C=O.[2H]CS.[H-].[Na+]
InChIInChI=1S/C9H16O.C8H14O2.CH4S.Na.H/c1-3-5-6-7-9-8(4-2)10-9;1-2-3-4-5-7-8(6-9)10-7;1-2;;/h4,8-9H,2-3,5-7H2,1H3;6-8H,2-5H2,1H3;2H,1H3;;/q;;;+1;-1/t8-,9?;7?,8-;;;/m11.../s1/i;;1D;;
InChIKeyWCWXDKBLLRVPML-YPYGWCLPSA-N
MW355.54 g/mol
LogP1.72
Rot. Bonds10

About sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde

sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde (PubChem CID 160571115) has the molecular formula C18H35NaO3S and a molecular weight of 355.54 g/mol. Its IUPAC name is sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde.

Molecular Properties

Compound Namesodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
PubChem CID160571115
Molecular FormulaC18H35NaO3S
Molecular Weight355.54 g/mol
Exact Mass355.23
IUPAC Namesodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
SMILESC=C[C@H]1OC1CCCCC.CCCCCC1O[C@@H]1C=O.[2H]CS.[H-].[Na+]
InChIInChI=1S/C9H16O.C8H14O2.CH4S.Na.H/c1-3-5-6-7-9-8(4-2)10-9;1-2-3-4-5-7-8(6-9)10-7;1-2;;/h4,8-9H,2-3,5-7H2,1H3;6-8H,2-5H2,1H3;2H,1H3;;/q;;;+1;-1/t8-,9?;7?,8-;;;/m11.../s1/i;;1D;;
InChIKeyWCWXDKBLLRVPML-YPYGWCLPSA-N
XLogP1.72
TPSA42.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2R,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
2-ethenyl-3-tetradec-5-enyloxirane
CID 175141614
(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
CID 23271404
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
4-[(3R)-3-ethenyloxiran-2-yl]butan-1-ol
CID 87561862
2-decyl-3-pent-4-enyloxirane
CID 57481003
(E)-3-(3-butyloxiran-2-yl)prop-2-enal
CID 5352491
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333

Frequently Asked Questions

What is the IUPAC name of sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde?
The IUPAC name of sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde (CID 160571115) is sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde.
What is the SMILES notation for sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde?
The canonical SMILES for sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde is C=C[C@H]1OC1CCCCC.CCCCCC1O[C@@H]1C=O.[2H]CS.[H-].[Na+].
What is the InChIKey of sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde?
The InChIKey is WCWXDKBLLRVPML-YPYGWCLPSA-N. The full InChI is InChI=1S/C9H16O.C8H14O2.CH4S.Na.H/c1-3-5-6-7-9-8(4-2)10-9;1-2-3-4-5-7-8(6-9)10-7;1-2;;/h4,8-9H,2-3,5-7H2,1H3;6-8H,2-5H2,1H3;2H,1H3;;/q;;;+1;-1/t8-,9?;7?,8-;;;/m11.../s1/i;;1D;;.
What are the key properties of sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde?
sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde has a molecular weight of 355.54 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde is sourced from PubChem (CID 160571115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).