(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol

C15H20OS — CID 129362641

IUPAC(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol
SMILESC=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C15H20OS/c1-5-15(4,16)11-6-7-13-12(10-11)14(2,3)8-9-17-13/h5-7,10,16H,1,8-9H2,2-4H3/t15-/m1/s1
InChIKeyZTVLPPLXSCVPEK-OAHLLOKOSA-N
MW248.39 g/mol
LogP3.85
Rot. Bonds2

About (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol

(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol (PubChem CID 129362641) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol
PubChem CID129362641
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol
SMILESC=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C15H20OS/c1-5-15(4,16)11-6-7-13-12(10-11)14(2,3)8-9-17-13/h5-7,10,16H,1,8-9H2,2-4H3/t15-/m1/s1
InChIKeyZTVLPPLXSCVPEK-OAHLLOKOSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.85
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)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol?
The IUPAC name of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol (CID 129362641) is (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol.
What is the SMILES notation for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol?
The canonical SMILES for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol is C=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol?
The InChIKey is ZTVLPPLXSCVPEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20OS/c1-5-15(4,16)11-6-7-13-12(10-11)14(2,3)8-9-17-13/h5-7,10,16H,1,8-9H2,2-4H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol?
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol has a molecular weight of 248.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)but-3-en-2-ol is sourced from PubChem (CID 129362641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).