(3R)-3-(sulfanylmethyl)hexane-2,5-dione

C7H12O2S — CID 6540420

IUPAC(3R)-3-(sulfanylmethyl)hexane-2,5-dione
SMILESCC(=O)C[C@@H](CS)C(C)=O
InChIInChI=1S/C7H12O2S/c1-5(8)3-7(4-10)6(2)9/h7,10H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQSMTVJNEVPZRTC-ZETCQYMHSA-N
MW160.24 g/mol
LogP1.10
Rot. Bonds4

About (3R)-3-(sulfanylmethyl)hexane-2,5-dione

(3R)-3-(sulfanylmethyl)hexane-2,5-dione (PubChem CID 6540420) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (3R)-3-(sulfanylmethyl)hexane-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(sulfanylmethyl)hexane-2,5-dione
PubChem CID6540420
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(3R)-3-(sulfanylmethyl)hexane-2,5-dione
SMILESCC(=O)C[C@@H](CS)C(C)=O
InChIInChI=1S/C7H12O2S/c1-5(8)3-7(4-10)6(2)9/h7,10H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyQSMTVJNEVPZRTC-ZETCQYMHSA-N
XLogP1.10
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(sulfanylmethyl)hexane-2,5-dione?
The IUPAC name of (3R)-3-(sulfanylmethyl)hexane-2,5-dione (CID 6540420) is (3R)-3-(sulfanylmethyl)hexane-2,5-dione.
What is the SMILES notation for (3R)-3-(sulfanylmethyl)hexane-2,5-dione?
The canonical SMILES for (3R)-3-(sulfanylmethyl)hexane-2,5-dione is CC(=O)C[C@@H](CS)C(C)=O.
What is the InChIKey of (3R)-3-(sulfanylmethyl)hexane-2,5-dione?
The InChIKey is QSMTVJNEVPZRTC-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O2S/c1-5(8)3-7(4-10)6(2)9/h7,10H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (3R)-3-(sulfanylmethyl)hexane-2,5-dione?
(3R)-3-(sulfanylmethyl)hexane-2,5-dione has a molecular weight of 160.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(sulfanylmethyl)hexane-2,5-dione is sourced from PubChem (CID 6540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).