5-butyl-2-methyl-3-propyl-1,4-dithiine

C12H20S2 — CID 14270400

IUPAC5-butyl-2-methyl-3-propyl-1,4-dithiine
SMILESCCCCC1=CSC(C)=C(CCC)S1
InChIInChI=1S/C12H20S2/c1-4-6-8-11-9-13-10(3)12(14-11)7-5-2/h9H,4-8H2,1-3H3
InChIKeySZWXTPBUAYLCEZ-UHFFFAOYSA-N
MW228.43 g/mol
LogP5.53
Rot. Bonds5

About 5-butyl-2-methyl-3-propyl-1,4-dithiine

5-butyl-2-methyl-3-propyl-1,4-dithiine (PubChem CID 14270400) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 5-butyl-2-methyl-3-propyl-1,4-dithiine.

Molecular Properties

Compound Name5-butyl-2-methyl-3-propyl-1,4-dithiine
PubChem CID14270400
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name5-butyl-2-methyl-3-propyl-1,4-dithiine
SMILESCCCCC1=CSC(C)=C(CCC)S1
InChIInChI=1S/C12H20S2/c1-4-6-8-11-9-13-10(3)12(14-11)7-5-2/h9H,4-8H2,1-3H3
InChIKeySZWXTPBUAYLCEZ-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-Thiopyran,3,4-dihydro-6-methyl-
CID 139371
Dhwyccuuwkegof-uhfffaoysa-
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(1z)-1,2-Bis(t-butylsulfanyl)hex-1-ene
CID 129749346
3-Ethylsulfanylcyclohexene
CID 10975594
5-Butyl-2,3-dihydrothiophene
CID 11062496
(E)-1-methylsulfanyloct-3-ene
CID 14024902
2-n-Propyl-3,6-dihydro-2h-thiapyran
CID 15130795
3-Ethylthio-3-hexene
CID 15905675
1-Propenylpropylsulphide
CID 53869957
1-Butylsulfanylcyclopentene
CID 134985704
1-Octylsulfanylcyclohexene
CID 10537260
2-[(E)-pent-1-enyl]-1,3-dithiane
CID 11041517

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-methyl-3-propyl-1,4-dithiine?
The IUPAC name of 5-butyl-2-methyl-3-propyl-1,4-dithiine (CID 14270400) is 5-butyl-2-methyl-3-propyl-1,4-dithiine.
What is the SMILES notation for 5-butyl-2-methyl-3-propyl-1,4-dithiine?
The canonical SMILES for 5-butyl-2-methyl-3-propyl-1,4-dithiine is CCCCC1=CSC(C)=C(CCC)S1.
What is the InChIKey of 5-butyl-2-methyl-3-propyl-1,4-dithiine?
The InChIKey is SZWXTPBUAYLCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c1-4-6-8-11-9-13-10(3)12(14-11)7-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 5-butyl-2-methyl-3-propyl-1,4-dithiine?
5-butyl-2-methyl-3-propyl-1,4-dithiine has a molecular weight of 228.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-methyl-3-propyl-1,4-dithiine is sourced from PubChem (CID 14270400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).