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

C9H16O2S2 — CID 102312069

IUPAC(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol
SMILESC/C=C/SO[C@H]1S[C@@H](O)C(C)C1C
InChIInChI=1S/C9H16O2S2/c1-4-5-12-11-9-7(3)6(2)8(10)13-9/h4-10H,1-3H3/b5-4+/t6?,7?,8-,9+/m1/s1
InChIKeyISJUBYSWNYCUCI-YCDDYUMYSA-N
MW220.36 g/mol
LogP2.85
Rot. Bonds3

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

(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol (PubChem CID 102312069) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol.

Molecular Properties

Compound Name(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol
PubChem CID102312069
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol
SMILESC/C=C/SO[C@H]1S[C@@H](O)C(C)C1C
InChIInChI=1S/C9H16O2S2/c1-4-5-12-11-9-7(3)6(2)8(10)13-9/h4-10H,1-3H3/b5-4+/t6?,7?,8-,9+/m1/s1
InChIKeyISJUBYSWNYCUCI-YCDDYUMYSA-N
XLogP2.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cepathiolane
CID 57345488
(e)-3,4-Dimethyl-5-(1-propenylsulfinyl)thiolane-2-ol
CID 147897423
3-(Ethylsulfanylmethyl)oxolane;methanol;prop-1-ene
CID 169106862
(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
(2S,3S,4R,5S)-3,4-dimethyl-1-oxo-5-[[(E)-prop-1-enyl]disulfanyl]thiolan-2-ol
CID 102283414
Ajothiolane
CID 177826625

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol?
The IUPAC name of (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol (CID 102312069) is (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol.
What is the SMILES notation for (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol?
The canonical SMILES for (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol is C/C=C/SO[C@H]1S[C@@H](O)C(C)C1C.
What is the InChIKey of (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol?
The InChIKey is ISJUBYSWNYCUCI-YCDDYUMYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-4-5-12-11-9-7(3)6(2)8(10)13-9/h4-10H,1-3H3/b5-4+/t6?,7?,8-,9+/m1/s1.
What are the key properties of (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol?
(2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol has a molecular weight of 220.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3,4-dimethyl-5-[(E)-prop-1-enyl]sulfanyloxythiolan-2-ol is sourced from PubChem (CID 102312069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).