5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine

C11H18S2 — CID 135045702

IUPAC5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine
SMILESC=C(C)C(C)(C)CC1=CSCCS1
InChIInChI=1S/C11H18S2/c1-9(2)11(3,4)7-10-8-12-5-6-13-10/h8H,1,5-7H2,2-4H3
InChIKeyCLTBSLPJKIQGBO-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.30
Rot. Bonds3

About 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine

5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine (PubChem CID 135045702) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine.

Molecular Properties

Compound Name5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine
PubChem CID135045702
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine
SMILESC=C(C)C(C)(C)CC1=CSCCS1
InChIInChI=1S/C11H18S2/c1-9(2)11(3,4)7-10-8-12-5-6-13-10/h8H,1,5-7H2,2-4H3
InChIKeyCLTBSLPJKIQGBO-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-6,6-diethyl-6,7-dihydro-5H-1,4-dithiepine
CID 15273567
2,3,3-Trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
CID 134930251
4-Ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
CID 134986735
2-Butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine
CID 15273568
3-(3,3-Dimethylbutan-2-ylsulfanyl)-2,4,4-trimethylpent-1-ene
CID 57660034
4-(Tert-butylsulfanylmethyl)-4-methylhex-1-ene
CID 88878088
4-(Tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
CID 88878107
3,3-Dimethyl-2-pent-1-en-3-ylsulfanylpentane
CID 89195439
3-(3,3-Dimethylbutan-2-ylsulfanyl)-2-methylpent-1-ene
CID 89195464
3-Butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
CID 89226691
3-Butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
CID 89226706
2-(Tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
CID 89228342

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine?
The IUPAC name of 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine (CID 135045702) is 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine.
What is the SMILES notation for 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine?
The canonical SMILES for 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine is C=C(C)C(C)(C)CC1=CSCCS1.
What is the InChIKey of 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine?
The InChIKey is CLTBSLPJKIQGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S2/c1-9(2)11(3,4)7-10-8-12-5-6-13-10/h8H,1,5-7H2,2-4H3.
What are the key properties of 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine?
5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine has a molecular weight of 214.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3-trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine is sourced from PubChem (CID 135045702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).