dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate

C10H18O4S2 — CID 3081157

IUPACdipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)OC(=O)[C@@H](S)[C@@H](S)C(=O)OC(C)C
InChIInChI=1S/C10H18O4S2/c1-5(2)13-9(11)7(15)8(16)10(12)14-6(3)4/h5-8,15-16H,1-4H3/t7-,8+
InChIKeyYKPJGUVPRSQCPX-OCAPTIKFSA-N
MW266.38 g/mol
LogP1.49
Rot. Bonds5

About dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate

dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate (PubChem CID 3081157) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namedipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate
PubChem CID3081157
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Namedipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate
SMILESCC(C)OC(=O)[C@@H](S)[C@@H](S)C(=O)OC(C)C
InChIInChI=1S/C10H18O4S2/c1-5(2)13-9(11)7(15)8(16)10(12)14-6(3)4/h5-8,15-16H,1-4H3/t7-,8+
InChIKeyYKPJGUVPRSQCPX-OCAPTIKFSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The IUPAC name of dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate (CID 3081157) is dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate is CC(C)OC(=O)[C@@H](S)[C@@H](S)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate?
The InChIKey is YKPJGUVPRSQCPX-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-5(2)13-9(11)7(15)8(16)10(12)14-6(3)4/h5-8,15-16H,1-4H3/t7-,8+.
What are the key properties of dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate?
dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate has a molecular weight of 266.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,3R)-2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 3081157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).