(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol

C9H12OS — CID 102076857

IUPAC(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1C=CC=CS1
InChIInChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2-4,6-10H,1,5H2/t8-,9?/m0/s1
InChIKeyTZCCINOROCIGCA-IENPIDJESA-N
MW168.26 g/mol
LogP2.11
Rot. Bonds3

About (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol

(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol (PubChem CID 102076857) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol
PubChem CID102076857
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol
SMILESC=CC[C@H](O)C1C=CC=CS1
InChIInChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2-4,6-10H,1,5H2/t8-,9?/m0/s1
InChIKeyTZCCINOROCIGCA-IENPIDJESA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.11
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 (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol?
The IUPAC name of (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol (CID 102076857) is (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol is C=CC[C@H](O)C1C=CC=CS1.
What is the InChIKey of (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol?
The InChIKey is TZCCINOROCIGCA-IENPIDJESA-N. The full InChI is InChI=1S/C9H12OS/c1-2-5-8(10)9-6-3-4-7-11-9/h2-4,6-10H,1,5H2/t8-,9?/m0/s1.
What are the key properties of (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol?
(1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol has a molecular weight of 168.26 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2H-thiopyran-2-yl)but-3-en-1-ol is sourced from PubChem (CID 102076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).