(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol

C9H16O2S3 — CID 102283414

IUPAC(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol
SMILESC/C=C/SS[C@H]1[C@H](C)[C@H](C)C(O)S1=O
InChIInChI=1S/C9H16O2S3/c1-4-5-12-13-9-7(3)6(2)8(10)14(9)11/h4-10H,1-3H3/b5-4+/t6-,7+,8?,9+,14?/m0/s1
InChIKeyPTDQXBGOWWFHJM-KGWJEDGZSA-N
MW252.43 g/mol
LogP2.58
Rot. Bonds3

About (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol

(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol (PubChem CID 102283414) has the molecular formula C9H16O2S3 and a molecular weight of 252.43 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol
PubChem CID102283414
Molecular FormulaC9H16O2S3
Molecular Weight252.43 g/mol
Exact Mass252.03
IUPAC Name(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol
SMILESC/C=C/SS[C@H]1[C@H](C)[C@H](C)C(O)S1=O
InChIInChI=1S/C9H16O2S3/c1-4-5-12-13-9-7(3)6(2)8(10)14(9)11/h4-10H,1-3H3/b5-4+/t6-,7+,8?,9+,14?/m0/s1
InChIKeyPTDQXBGOWWFHJM-KGWJEDGZSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol with MolForge

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Related Compounds

Cepathiolane
CID 57345488
(e)-3,4-Dimethyl-5-(1-propenylsulfinyl)thiolane-2-ol
CID 147897423
(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol
CID 46831285
(2R,3R,4R,5R)-3,4-dimethyl-1-oxo-5-[(E)-prop-1-enyl]sulfanylthiolan-2-ol
CID 102163078
(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol
CID 102312069
Ajothiolane
CID 177826625

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol?
The IUPAC name of (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol (CID 102283414) is (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol.
What is the SMILES notation for (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol?
The canonical SMILES for (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol is C/C=C/SS[C@H]1[C@H](C)[C@H](C)C(O)S1=O.
What is the InChIKey of (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol?
The InChIKey is PTDQXBGOWWFHJM-KGWJEDGZSA-N. The full InChI is InChI=1S/C9H16O2S3/c1-4-5-12-13-9-7(3)6(2)8(10)14(9)11/h4-10H,1-3H3/b5-4+/t6-,7+,8?,9+,14?/m0/s1.
What are the key properties of (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol?
(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol has a molecular weight of 252.43 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol is sourced from PubChem (CID 102283414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).