3-methyl-1-methylsulfonylhept-6-en-3-ol

C9H18O3S — CID 114983214

IUPAC3-methyl-1-methylsulfonylhept-6-en-3-ol
SMILESC=CCCC(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-4-5-6-9(2,10)7-8-13(3,11)12/h4,10H,1,5-8H2,2-3H3
InChIKeyWOJLGJCXINESJN-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.14
Rot. Bonds6

About 3-methyl-1-methylsulfonylhept-6-en-3-ol

3-methyl-1-methylsulfonylhept-6-en-3-ol (PubChem CID 114983214) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylhept-6-en-3-ol.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylhept-6-en-3-ol
PubChem CID114983214
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-methyl-1-methylsulfonylhept-6-en-3-ol
SMILESC=CCCC(C)(O)CCS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-4-5-6-9(2,10)7-8-13(3,11)12/h4,10H,1,5-8H2,2-3H3
InChIKeyWOJLGJCXINESJN-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-Tetrahydro-2,5-dimethyl-4-vinyl-thiopyran-4-ol 1,1-dioxide
CID 129803724
trans-Tetrahydro-2,5-dimethyl-4-vinylthiopyran-4-ol 1,1-dioxide
CID 129803890
3-(2,3-Dihydrothiophen-2-yl)pentan-3-ol
CID 89171686
4-(2-Methylbuta-2,3-dienyl)-1,1-dioxothian-4-ol
CID 163463879
4-[3-(Methylsulfanyl)propyl]hepta-1,6-dien-4-OL
CID 13149359
4-(2-Methylsulfanyl-propyl)-hepta-1,6-dien-4-ol
CID 13484194
2-Methylsulfonyl-1-prop-2-enylcyclopentan-1-ol
CID 79734301
4-Methyl-1-methylsulfonyloct-7-en-4-ol
CID 104656170
1-Ethylsulfonyl-4-methyloct-7-en-4-ol
CID 104656367
2-Methyl-2-methylsulfonylhept-6-en-3-ol
CID 115804610
3-But-3-enyl-1,1-dioxothiolan-3-ol
CID 130909370
3-Hydroxy-3-(prop-2-en-1-yl)-1lambda6-thiane-1,1-dione
CID 165441258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylhept-6-en-3-ol?
The IUPAC name of 3-methyl-1-methylsulfonylhept-6-en-3-ol (CID 114983214) is 3-methyl-1-methylsulfonylhept-6-en-3-ol.
What is the SMILES notation for 3-methyl-1-methylsulfonylhept-6-en-3-ol?
The canonical SMILES for 3-methyl-1-methylsulfonylhept-6-en-3-ol is C=CCCC(C)(O)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-1-methylsulfonylhept-6-en-3-ol?
The InChIKey is WOJLGJCXINESJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-5-6-9(2,10)7-8-13(3,11)12/h4,10H,1,5-8H2,2-3H3.
What are the key properties of 3-methyl-1-methylsulfonylhept-6-en-3-ol?
3-methyl-1-methylsulfonylhept-6-en-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylhept-6-en-3-ol is sourced from PubChem (CID 114983214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).