ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

C15H30S — CID 143964345

IUPACethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCC.CC.CCC(C)(C)SC1=CCCC=C1
InChIInChI=1S/C11H18S.2C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;2*1-2/h6,8-9H,4-5,7H2,1-3H3;2*1-2H3
InChIKeyRSCFQGWUGVFUPF-UHFFFAOYSA-N
MW242.47 g/mol
LogP6.19
Rot. Bonds3

About ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (PubChem CID 143964345) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Nameethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
PubChem CID143964345
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Nameethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCC.CC.CCC(C)(C)SC1=CCCC=C1
InChIInChI=1S/C11H18S.2C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;2*1-2/h6,8-9H,4-5,7H2,1-3H3;2*1-2H3
InChIKeyRSCFQGWUGVFUPF-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,7-Di-tert-butylthiepin
CID 145017
2,6-ditert-butyl-2H-thiopyran
CID 12513623
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
5-(Fluoromethyl)-5-[1-(fluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 139914125
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
4,6-Ditert-butylthiopyran-2-thione
CID 14024944
2,7-Diisopropylthiepin
CID 129654671
Thiepin, 2,3,6,7-tetrahydro-3,3,6,6-tetramethyl-
CID 143314
1-(1-Tert-butylsulfanylethyl)-4-fluorobenzene-6-ide
CID 101857950

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (CID 143964345) is ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is CC.CC.CCC(C)(C)SC1=CCCC=C1.
What is the InChIKey of ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is RSCFQGWUGVFUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S.2C2H6/c1-4-11(2,3)12-10-8-6-5-7-9-10;2*1-2/h6,8-9H,4-5,7H2,1-3H3;2*1-2H3.
What are the key properties of ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 242.47 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143964345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).