2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene

C11H20S — CID 123320403

IUPAC2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene
SMILESC=C(C=CCC)SC(C)(C)CC
InChIInChI=1S/C11H20S/c1-6-8-9-10(3)12-11(4,5)7-2/h8-9H,3,6-7H2,1-2,4-5H3
InChIKeyVWVFPPIMQSZTGA-UHFFFAOYSA-N
MW184.35 g/mol
LogP4.39
Rot. Bonds5

About 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene

2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene (PubChem CID 123320403) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene
PubChem CID123320403
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene
SMILESC=C(C=CCC)SC(C)(C)CC
InChIInChI=1S/C11H20S/c1-6-8-9-10(3)12-11(4,5)7-2/h8-9H,3,6-7H2,1-2,4-5H3
InChIKeyVWVFPPIMQSZTGA-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,7-Di-tert-butylthiepin
CID 145017
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
2,7-Diisopropylthiepin
CID 129654671
Thiepin, 2,3,6,7-tetrahydro-3,3,6,6-tetramethyl-
CID 143314
2,7-Di-tert-butylthiepin, 4-methyl-
CID 145031
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
6-Tert-butyl-2,2,4-trimethylthiopyran
CID 85648434
1-Tert-butylsulfanylcyclopenta-1,3-diene
CID 15361967
(2Z,4E)-1-ethylsulfanyl-6-methylhepta-2,4-diene
CID 59977214
2-Methylhex-3-en-2-yl propanedithioate
CID 59985907
3,4,5-trimethyl-2-(2-methylcyclopenta-2,4-dien-1-ylidene)-3H-thiophene
CID 67251212
(2E,6E,8E,10E)-12-[(3E,5E,7E,11E)-2,3-dimethyltrideca-3,5,7,11-tetraen-2-yl]sulfanyl-11,12-dimethyltrideca-2,6,8,10-tetraene
CID 88197161

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene?
The IUPAC name of 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene (CID 123320403) is 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene.
What is the SMILES notation for 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene?
The canonical SMILES for 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene is C=C(C=CCC)SC(C)(C)CC.
What is the InChIKey of 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene?
The InChIKey is VWVFPPIMQSZTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-6-8-9-10(3)12-11(4,5)7-2/h8-9H,3,6-7H2,1-2,4-5H3.
What are the key properties of 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene?
2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene has a molecular weight of 184.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylsulfanyl)hexa-1,3-diene is sourced from PubChem (CID 123320403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).