4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol

C11H20OS — CID 79956345

IUPAC4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol
SMILESCC(C)=CC1(O)CSCCC1(C)C
InChIInChI=1S/C11H20OS/c1-9(2)7-11(12)8-13-6-5-10(11,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyNHXBNGSSEWBYLC-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.85
Rot. Bonds1

About 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol

4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol (PubChem CID 79956345) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol
PubChem CID79956345
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol
SMILESCC(C)=CC1(O)CSCCC1(C)C
InChIInChI=1S/C11H20OS/c1-9(2)7-11(12)8-13-6-5-10(11,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyNHXBNGSSEWBYLC-UHFFFAOYSA-N
XLogP2.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.85
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 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol (CID 79956345) is 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol is CC(C)=CC1(O)CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol?
The InChIKey is NHXBNGSSEWBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-9(2)7-11(12)8-13-6-5-10(11,3)4/h7,12H,5-6,8H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol?
4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol has a molecular weight of 200.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(2-methylprop-1-enyl)thian-3-ol is sourced from PubChem (CID 79956345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).