(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol

C7H12OS — CID 163988458

IUPAC(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol
SMILESC=C1[C@H](C)S[C@H](C)[C@H]1O
InChIInChI=1S/C7H12OS/c1-4-5(2)9-6(3)7(4)8/h5-8H,1H2,2-3H3/t5-,6+,7-/m0/s1
InChIKeyTYLNYXUHPCGTKI-XVMARJQXSA-N
MW144.24 g/mol
LogP1.43
Rot. Bonds

About (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol

(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol (PubChem CID 163988458) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol
PubChem CID163988458
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol
SMILESC=C1[C@H](C)S[C@H](C)[C@H]1O
InChIInChI=1S/C7H12OS/c1-4-5(2)9-6(3)7(4)8/h5-8H,1H2,2-3H3/t5-,6+,7-/m0/s1
InChIKeyTYLNYXUHPCGTKI-XVMARJQXSA-N
XLogP1.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol?
The IUPAC name of (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol (CID 163988458) is (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol?
The canonical SMILES for (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol is C=C1[C@H](C)S[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol?
The InChIKey is TYLNYXUHPCGTKI-XVMARJQXSA-N. The full InChI is InChI=1S/C7H12OS/c1-4-5(2)9-6(3)7(4)8/h5-8H,1H2,2-3H3/t5-,6+,7-/m0/s1.
What are the key properties of (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol?
(2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol has a molecular weight of 144.24 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2,5-dimethyl-4-methylidenethiolan-3-ol is sourced from PubChem (CID 163988458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).