2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol

C9H16OS2 — CID 131847055

IUPAC2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol
SMILESC=C(C)C(O)C1(C)SCCCS1
InChIInChI=1S/C9H16OS2/c1-7(2)8(10)9(3)11-5-4-6-12-9/h8,10H,1,4-6H2,2-3H3
InChIKeyCNMURZHFKCYPIG-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.51
Rot. Bonds2

About 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol

2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol (PubChem CID 131847055) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol
PubChem CID131847055
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol
SMILESC=C(C)C(O)C1(C)SCCCS1
InChIInChI=1S/C9H16OS2/c1-7(2)8(10)9(3)11-5-4-6-12-9/h8,10H,1,4-6H2,2-3H3
InChIKeyCNMURZHFKCYPIG-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol?
The IUPAC name of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol (CID 131847055) is 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol?
The canonical SMILES for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol is C=C(C)C(O)C1(C)SCCCS1.
What is the InChIKey of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol?
The InChIKey is CNMURZHFKCYPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-7(2)8(10)9(3)11-5-4-6-12-9/h8,10H,1,4-6H2,2-3H3.
What are the key properties of 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol?
2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol has a molecular weight of 204.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-1,3-dithian-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 131847055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).