1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol

C9H16OS2 — CID 115386271

IUPAC1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1SCCSC1C
InChIInChI=1S/C9H16OS2/c1-3-4-8(10)9-7(2)11-5-6-12-9/h3,7-10H,1,4-6H2,2H3
InChIKeyVFCYXJMHPLZQKL-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.16
Rot. Bonds3

About 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol

1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol (PubChem CID 115386271) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol
PubChem CID115386271
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol
SMILESC=CCC(O)C1SCCSC1C
InChIInChI=1S/C9H16OS2/c1-3-4-8(10)9-7(2)11-5-6-12-9/h3,7-10H,1,4-6H2,2H3
InChIKeyVFCYXJMHPLZQKL-UHFFFAOYSA-N
XLogP2.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.16
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

(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 11117182
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(2R)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 101526097
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
(E)-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 134906046
(E)-1-propan-2-ylsulfanyloct-1-en-4-ol
CID 134906210
3-Propan-2-ylsulfanyloct-1-en-4-ol
CID 134978989
Cyclohexyl 3-hydroxyhex-5-enedithioate
CID 134988724
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol?
The IUPAC name of 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol (CID 115386271) is 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol.
What is the SMILES notation for 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol?
The canonical SMILES for 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol is C=CCC(O)C1SCCSC1C.
What is the InChIKey of 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol?
The InChIKey is VFCYXJMHPLZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-4-8(10)9-7(2)11-5-6-12-9/h3,7-10H,1,4-6H2,2H3.
What are the key properties of 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol?
1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol has a molecular weight of 204.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dithian-2-yl)but-3-en-1-ol is sourced from PubChem (CID 115386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).