(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol

C17H26OS2 — CID 135048320

IUPAC(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
SMILESCC1=CC(CC2=CC(C/C(C)=C/CO)SCC2)SCC1
InChIInChI=1S/C17H26OS2/c1-13(3-6-18)9-16-11-15(5-8-20-16)12-17-10-14(2)4-7-19-17/h3,10-11,16-18H,4-9,12H2,1-2H3/b13-3+
InChIKeyDXXLATMNCGJMSR-QLKAYGNNSA-N
MW310.53 g/mol
LogP4.59
Rot. Bonds5

About (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol

(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol (PubChem CID 135048320) has the molecular formula C17H26OS2 and a molecular weight of 310.53 g/mol. Its IUPAC name is (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
PubChem CID135048320
Molecular FormulaC17H26OS2
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC Name(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
SMILESCC1=CC(CC2=CC(C/C(C)=C/CO)SCC2)SCC1
InChIInChI=1S/C17H26OS2/c1-13(3-6-18)9-16-11-15(5-8-20-16)12-17-10-14(2)4-7-19-17/h3,10-11,16-18H,4-9,12H2,1-2H3/b13-3+
InChIKeyDXXLATMNCGJMSR-QLKAYGNNSA-N
XLogP4.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol with MolForge

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Related Compounds

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(2E,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027672
(2E,6E)-3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
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(2E,6E,10E)-3,7,11-trimethyl-12-[2-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 118040264
Thiane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 118040323
3,7-Dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
CID 123680401
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1-(1,4-Dithian-2-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol (CID 135048320) is (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol is CC1=CC(CC2=CC(C/C(C)=C/CO)SCC2)SCC1.
What is the InChIKey of (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol?
The InChIKey is DXXLATMNCGJMSR-QLKAYGNNSA-N. The full InChI is InChI=1S/C17H26OS2/c1-13(3-6-18)9-16-11-15(5-8-20-16)12-17-10-14(2)4-7-19-17/h3,10-11,16-18H,4-9,12H2,1-2H3/b13-3+.
What are the key properties of (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol?
(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol has a molecular weight of 310.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol is sourced from PubChem (CID 135048320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).