6-methylheptyl 2-sulfanylacetate;neodymium

C10H20NdO2S — CID 174534335

IUPAC6-methylheptyl 2-sulfanylacetate;neodymium
SMILESCC(C)CCCCCOC(=O)CS.[Nd]
InChIInChI=1S/C10H20O2S.Nd/c1-9(2)6-4-3-5-7-12-10(11)8-13;/h9,13H,3-8H2,1-2H3;
InChIKeyPIHAUDPRRUYJKX-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.68
Rot. Bonds7

About 6-methylheptyl 2-sulfanylacetate;neodymium

6-methylheptyl 2-sulfanylacetate;neodymium (PubChem CID 174534335) has the molecular formula C10H20NdO2S and a molecular weight of 348.58 g/mol. Its IUPAC name is 6-methylheptyl 2-sulfanylacetate;neodymium.

Molecular Properties

Compound Name6-methylheptyl 2-sulfanylacetate;neodymium
PubChem CID174534335
Molecular FormulaC10H20NdO2S
Molecular Weight348.58 g/mol
Exact Mass346.03
IUPAC Name6-methylheptyl 2-sulfanylacetate;neodymium
SMILESCC(C)CCCCCOC(=O)CS.[Nd]
InChIInChI=1S/C10H20O2S.Nd/c1-9(2)6-4-3-5-7-12-10(11)8-13;/h9,13H,3-8H2,1-2H3;
InChIKeyPIHAUDPRRUYJKX-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 173452293
CID 173452293
bis(6-methylheptyl) propanedioate
CID 141192474
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-sulfanylacetate;neodymium?
The IUPAC name of 6-methylheptyl 2-sulfanylacetate;neodymium (CID 174534335) is 6-methylheptyl 2-sulfanylacetate;neodymium.
What is the SMILES notation for 6-methylheptyl 2-sulfanylacetate;neodymium?
The canonical SMILES for 6-methylheptyl 2-sulfanylacetate;neodymium is CC(C)CCCCCOC(=O)CS.[Nd].
What is the InChIKey of 6-methylheptyl 2-sulfanylacetate;neodymium?
The InChIKey is PIHAUDPRRUYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S.Nd/c1-9(2)6-4-3-5-7-12-10(11)8-13;/h9,13H,3-8H2,1-2H3;.
What are the key properties of 6-methylheptyl 2-sulfanylacetate;neodymium?
6-methylheptyl 2-sulfanylacetate;neodymium has a molecular weight of 348.58 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-sulfanylacetate;neodymium is sourced from PubChem (CID 174534335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).