2-(sulfanylmethyl)heptan-1-one;yttrium

C8H15OSY- — CID 58435693

IUPAC2-(sulfanylmethyl)heptan-1-one;yttrium
SMILESCCCCCC([C-]=O)CS.[Y]
InChIInChI=1S/C8H15OS.Y/c1-2-3-4-5-8(6-9)7-10;/h8,10H,2-5,7H2,1H3;/q-1;
InChIKeyKHXGXBMESHEUMR-UHFFFAOYSA-N
MW248.18 g/mol
LogP2.22
Rot. Bonds6

About 2-(sulfanylmethyl)heptan-1-one;yttrium

2-(sulfanylmethyl)heptan-1-one;yttrium (PubChem CID 58435693) has the molecular formula C8H15OSY- and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-(sulfanylmethyl)heptan-1-one;yttrium.

Molecular Properties

Compound Name2-(sulfanylmethyl)heptan-1-one;yttrium
PubChem CID58435693
Molecular FormulaC8H15OSY-
Molecular Weight248.18 g/mol
Exact Mass247.99
IUPAC Name2-(sulfanylmethyl)heptan-1-one;yttrium
SMILESCCCCCC([C-]=O)CS.[Y]
InChIInChI=1S/C8H15OS.Y/c1-2-3-4-5-8(6-9)7-10;/h8,10H,2-5,7H2,1H3;/q-1;
InChIKeyKHXGXBMESHEUMR-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-sulfanylpentadecan-2-ol
CID 19983401
2-pentyloctane-1-thiol
CID 170312154
2-methyldecane-1-thiol
CID 57124133
2-methylicosane-1-thiol
CID 87259428
decan-3-ylazanium chloride
CID 88625887
decane-1,2-dithiol
CID 11229528
(6R,7R)-dodecane-6,7-dithiol
CID 97050337
4-ethyldecane-1-thiol
CID 87200065
3-butyl-2-methyloctane-1-thiol
CID 142099297
6-ethyltetradecane-1-thiol
CID 57128537
7-ethylpentadecane-1-thiol
CID 57129147
icosan-3-ol
CID 14940768

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)heptan-1-one;yttrium?
The IUPAC name of 2-(sulfanylmethyl)heptan-1-one;yttrium (CID 58435693) is 2-(sulfanylmethyl)heptan-1-one;yttrium.
What is the SMILES notation for 2-(sulfanylmethyl)heptan-1-one;yttrium?
The canonical SMILES for 2-(sulfanylmethyl)heptan-1-one;yttrium is CCCCCC([C-]=O)CS.[Y].
What is the InChIKey of 2-(sulfanylmethyl)heptan-1-one;yttrium?
The InChIKey is KHXGXBMESHEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15OS.Y/c1-2-3-4-5-8(6-9)7-10;/h8,10H,2-5,7H2,1H3;/q-1;.
What are the key properties of 2-(sulfanylmethyl)heptan-1-one;yttrium?
2-(sulfanylmethyl)heptan-1-one;yttrium has a molecular weight of 248.18 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)heptan-1-one;yttrium is sourced from PubChem (CID 58435693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).