(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol

C11H16OS — CID 134957449

IUPAC(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol
SMILESC=C(C)[C@@H](CO)[C@H](C)c1cccs1
InChIInChI=1S/C11H16OS/c1-8(2)10(7-12)9(3)11-5-4-6-13-11/h4-6,9-10,12H,1,7H2,2-3H3/t9-,10+/m0/s1
InChIKeyBZDNXBSKELWTNA-VHSXEESVSA-N
MW196.31 g/mol
LogP3.04
Rot. Bonds4

About (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol

(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol (PubChem CID 134957449) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol
PubChem CID134957449
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol
SMILESC=C(C)[C@@H](CO)[C@H](C)c1cccs1
InChIInChI=1S/C11H16OS/c1-8(2)10(7-12)9(3)11-5-4-6-13-11/h4-6,9-10,12H,1,7H2,2-3H3/t9-,10+/m0/s1
InChIKeyBZDNXBSKELWTNA-VHSXEESVSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.04
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 (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol (CID 134957449) is (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol is C=C(C)[C@@H](CO)[C@H](C)c1cccs1.
What is the InChIKey of (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol?
The InChIKey is BZDNXBSKELWTNA-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16OS/c1-8(2)10(7-12)9(3)11-5-4-6-13-11/h4-6,9-10,12H,1,7H2,2-3H3/t9-,10+/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol?
(2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol has a molecular weight of 196.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1S)-1-thiophen-2-ylethyl]but-3-en-1-ol is sourced from PubChem (CID 134957449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).