(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol

C9H14O2S — CID 90940257

IUPAC(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol
SMILESCC=CC1SC(C(O)O)=CC1C
InChIInChI=1S/C9H14O2S/c1-3-4-7-6(2)5-8(12-7)9(10)11/h3-7,9-11H,1-2H3
InChIKeyMWJPPCIJTYGWAJ-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.51
Rot. Bonds2

About (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol

(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol (PubChem CID 90940257) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol.

Molecular Properties

Compound Name(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol
PubChem CID90940257
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol
SMILESCC=CC1SC(C(O)O)=CC1C
InChIInChI=1S/C9H14O2S/c1-3-4-7-6(2)5-8(12-7)9(10)11/h3-7,9-11H,1-2H3
InChIKeyMWJPPCIJTYGWAJ-UHFFFAOYSA-N
XLogP1.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-[(1Z)-buta-1,3-dienyl]-3-methyl-2,3-dihydrothiophen-5-yl]methanol
CID 89416457
[(2R)-2-propan-2-yl-2,3-dihydrothiophen-5-yl]methanol
CID 90299717
(2,3-Dimethyl-2,3-dihydrothiophen-5-yl)methanol
CID 90956335
3-(Thiolan-3-yl)prop-2-en-1-ol
CID 107133831
(E)-4-(thiolan-3-yl)but-3-en-2-ol
CID 107133946

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol?
The IUPAC name of (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol (CID 90940257) is (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol.
What is the SMILES notation for (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol?
The canonical SMILES for (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol is CC=CC1SC(C(O)O)=CC1C.
What is the InChIKey of (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol?
The InChIKey is MWJPPCIJTYGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-4-7-6(2)5-8(12-7)9(10)11/h3-7,9-11H,1-2H3.
What are the key properties of (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol?
(3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol has a molecular weight of 186.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-prop-1-enyl-2,3-dihydrothiophen-5-yl)methanediol is sourced from PubChem (CID 90940257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).