5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran

C10H12S — CID 130315087

IUPAC5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran
SMILESC#C/C=C\C1=C(C)SCCC1
InChIInChI=1S/C10H12S/c1-3-4-6-10-7-5-8-11-9(10)2/h1,4,6H,5,7-8H2,2H3/b6-4-
InChIKeyHKQBBKYGBSXBLR-XQRVVYSFSA-N
MW164.27 g/mol
LogP2.98
Rot. Bonds1

About 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran

5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran (PubChem CID 130315087) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran
PubChem CID130315087
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran
SMILESC#C/C=C\C1=C(C)SCCC1
InChIInChI=1S/C10H12S/c1-3-4-6-10-7-5-8-11-9(10)2/h1,4,6H,5,7-8H2,2H3/b6-4-
InChIKeyHKQBBKYGBSXBLR-XQRVVYSFSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-fluoro-3-(propylsulfanylmethyl)hepta-1,3-dien-6-yne
CID 144658378
4-ethenyl-2-methyl-3,6-dihydro-2H-thiopyran
CID 134945502
1-Ethenyl-2-methyl-3-prop-2-ynylsulfanylcyclohexene
CID 10035490
(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835
5-[(E)-but-1-en-3-ynyl]-4,4,6-trimethyl-2,3-dihydrothiopyran
CID 21475324
(5Z)-3-ethenyl-5-ethylidene-2H-thiopyran
CID 23558491
5-But-1-en-3-ynyl-4,4,6-trimethyl-2,3-dihydrothiopyran
CID 54349819
5-prop-2-ynyl-2H-thiopyran
CID 56617785
(3E,5S)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 58597093
1-Methyl-6-methylsulfanylcyclohexa-1,3-diene
CID 66585386
4-Ethenyl-2,5-dimethyl-2,3-dihydrothiophene
CID 68199908
2,3,4-triethyl-2H-thiopyran
CID 69295177

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran?
The IUPAC name of 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran (CID 130315087) is 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran is C#C/C=C\C1=C(C)SCCC1.
What is the InChIKey of 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran?
The InChIKey is HKQBBKYGBSXBLR-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H12S/c1-3-4-6-10-7-5-8-11-9(10)2/h1,4,6H,5,7-8H2,2H3/b6-4-.
What are the key properties of 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran?
5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran has a molecular weight of 164.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-1-en-3-ynyl]-6-methyl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 130315087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).