3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol

C10H16O2S — CID 103457313

IUPAC3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1cccs1
InChIInChI=1S/C10H16O2S/c1-10(2,3)9(12)8(11)7-5-4-6-13-7/h4-6,8-9,11-12H,1-3H3
InChIKeyDUKXTDCPBHHGPV-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.19
Rot. Bonds2

About 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol

3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol (PubChem CID 103457313) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol.

Molecular Properties

Compound Name3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
PubChem CID103457313
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1cccs1
InChIInChI=1S/C10H16O2S/c1-10(2,3)9(12)8(11)7-5-4-6-13-7/h4-6,8-9,11-12H,1-3H3
InChIKeyDUKXTDCPBHHGPV-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 116713377
(1R,2R)-3-methyl-1-thiophen-2-ylbutane-1,2-diol
CID 138661529
2-bromo-1-thiophen-2-ylpropan-1-ol
CID 116863277
2-propan-2-ylthiophene
CID 178128598
(1R,2S)-2-methyl-1-thiophen-2-ylbut-3-en-1-ol
CID 11651207
1-thiophen-2-ylpropane-1,2,3-triol
CID 59769549
2,2-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 62677118
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851
2-ethyl-1-thiophen-2-ylhexan-1-ol
CID 61087313
5,5-dimethyl-1-thiophen-2-ylhexane-3,4-diol
CID 103457143
2-methylsulfonyl-1-thiophen-2-ylpropan-1-ol
CID 104521074

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol?
The IUPAC name of 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol (CID 103457313) is 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol.
What is the SMILES notation for 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol?
The canonical SMILES for 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol is CC(C)(C)C(O)C(O)c1cccs1.
What is the InChIKey of 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol?
The InChIKey is DUKXTDCPBHHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-10(2,3)9(12)8(11)7-5-4-6-13-7/h4-6,8-9,11-12H,1-3H3.
What are the key properties of 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol?
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol has a molecular weight of 200.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol is sourced from PubChem (CID 103457313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).