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

C9H16O2S3 — CID 46831285

IUPAC(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol
SMILESC/C=C/S(=O)S[C@@H]1S[C@H](O)[C@H](C)[C@H]1C
InChIInChI=1S/C9H16O2S3/c1-4-5-14(11)13-9-7(3)6(2)8(10)12-9/h4-10H,1-3H3/b5-4+/t6-,7-,8+,9+,14?/m1/s1
InChIKeyUJWHINCSLZQYTB-HFMCXCQQSA-N
MW252.43 g/mol
LogP2.58
Rot. Bonds3

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

(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol (PubChem CID 46831285) has the molecular formula C9H16O2S3 and a molecular weight of 252.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol
PubChem CID46831285
Molecular FormulaC9H16O2S3
Molecular Weight252.43 g/mol
Exact Mass252.03
IUPAC Name(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol
SMILESC/C=C/S(=O)S[C@@H]1S[C@H](O)[C@H](C)[C@H]1C
InChIInChI=1S/C9H16O2S3/c1-4-5-14(11)13-9-7(3)6(2)8(10)12-9/h4-10H,1-3H3/b5-4+/t6-,7-,8+,9+,14?/m1/s1
InChIKeyUJWHINCSLZQYTB-HFMCXCQQSA-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,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cepathiolane
CID 57345488
(e)-3,4-Dimethyl-5-(1-propenylsulfinyl)thiolane-2-ol
CID 147897423
(2R,3R,4R,5R)-3,4-dimethyl-1-oxo-5-[(E)-prop-1-enyl]sulfanylthiolan-2-ol
CID 102163078
(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol
CID 102283414
(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,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol?
The IUPAC name of (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol (CID 46831285) is (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol.
What is the SMILES notation for (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol?
The canonical SMILES for (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol is C/C=C/S(=O)S[C@@H]1S[C@H](O)[C@H](C)[C@H]1C.
What is the InChIKey of (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol?
The InChIKey is UJWHINCSLZQYTB-HFMCXCQQSA-N. The full InChI is InChI=1S/C9H16O2S3/c1-4-5-14(11)13-9-7(3)6(2)8(10)12-9/h4-10H,1-3H3/b5-4+/t6-,7-,8+,9+,14?/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol?
(2S,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-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,3R,4R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfinylsulfanylthiolan-2-ol is sourced from PubChem (CID 46831285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).