2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol

C14H26O3S3 — CID 46215750

IUPAC2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
SMILESCC(C)=CC1(C(O)C(C)CCS(C)(=O)=O)SCCCS1
InChIInChI=1S/C14H26O3S3/c1-11(2)10-14(18-7-5-8-19-14)13(15)12(3)6-9-20(4,16)17/h10,12-13,15H,5-9H2,1-4H3
InChIKeyRKFMXBXBKYTHTK-UHFFFAOYSA-N
MW338.56 g/mol
LogP2.95
Rot. Bonds6

About 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol

2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol (PubChem CID 46215750) has the molecular formula C14H26O3S3 and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
PubChem CID46215750
Molecular FormulaC14H26O3S3
Molecular Weight338.56 g/mol
Exact Mass338.10
IUPAC Name2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol
SMILESCC(C)=CC1(C(O)C(C)CCS(C)(=O)=O)SCCCS1
InChIInChI=1S/C14H26O3S3/c1-11(2)10-14(18-7-5-8-19-14)13(15)12(3)6-9-20(4,16)17/h10,12-13,15H,5-9H2,1-4H3
InChIKeyRKFMXBXBKYTHTK-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-(1,3-dithian-2-ylidene)-3,7-dimethyloct-6-en-4-ol
CID 11086915
(1S)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 14737999
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]butane-1,4-diol
CID 46215598
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
CID 46215752
1-Cyclohex-3-en-1-yl-3-methylsulfonylpropan-1-ol
CID 65150213
1-Cyclohex-3-en-1-yl-4-ethylsulfonylbutan-1-ol
CID 65150215
(1R)-2-methyl-1-[(2S)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060181
(1S)-2-methyl-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060182
(1R)-2-methyl-1-[(2R)-1-oxo-2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]propan-1-ol
CID 102060183
1-(3,5-Dimethylcyclohex-3-en-1-yl)-4-methylsulfonylbutan-1-ol
CID 103277386
1-(3,5-Dimethylcyclohex-3-en-1-yl)-4-ethylsulfonylbutan-1-ol
CID 103277387
(Z)-5-(1,1-dioxothian-3-yl)pent-3-en-1-ol
CID 117267788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol?
The IUPAC name of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol (CID 46215750) is 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol is CC(C)=CC1(C(O)C(C)CCS(C)(=O)=O)SCCCS1.
What is the InChIKey of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol?
The InChIKey is RKFMXBXBKYTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S3/c1-11(2)10-14(18-7-5-8-19-14)13(15)12(3)6-9-20(4,16)17/h10,12-13,15H,5-9H2,1-4H3.
What are the key properties of 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol?
2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol has a molecular weight of 338.56 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 46215750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).