1-butylsulfanyl-4,4-dimethylhexa-1,5-diene

C12H22S — CID 123500225

IUPAC1-butylsulfanyl-4,4-dimethylhexa-1,5-diene
SMILESC=CC(C)(C)CC=CSCCCC
InChIInChI=1S/C12H22S/c1-5-7-10-13-11-8-9-12(3,4)6-2/h6,8,11H,2,5,7,9-10H2,1,3-4H3
InChIKeyGBCHOZIXXUNROM-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.64
Rot. Bonds7

About 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene

1-butylsulfanyl-4,4-dimethylhexa-1,5-diene (PubChem CID 123500225) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene.

Molecular Properties

Compound Name1-butylsulfanyl-4,4-dimethylhexa-1,5-diene
PubChem CID123500225
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name1-butylsulfanyl-4,4-dimethylhexa-1,5-diene
SMILESC=CC(C)(C)CC=CSCCCC
InChIInChI=1S/C12H22S/c1-5-7-10-13-11-8-9-12(3,4)6-2/h6,8,11H,2,5,7,9-10H2,1,3-4H3
InChIKeyGBCHOZIXXUNROM-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-butylsulfanyl-3,3-dimethylbut-1-ene
CID 12466311
6-Tert-butylsulfanylhex-1-ene
CID 12385582
Pentenyl butyl sulfide
CID 129735218
2H-Thiopyran,3,4-dihydro-4,4-dimethyl-
CID 143055
(4Z)-7,7-dimethyl-2,3,6,8-tetrahydrothiocine
CID 21587557
5-Tert-butylsulfanylpent-1-ene
CID 12385581
3,3-Dimethyl-4-[(propan-2-yl)sulfanyl]hexa-1,5-diene
CID 13263818
1-Methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
CID 86244053
(4S,5S)-4-methyl-5-methylsulfanylhex-1-ene
CID 134980226
1-Ethylthio-5,5-dimethyl-2-hexene
CID 6420820
2,2-ditert-butyl-3H-thiophene
CID 12386075
3-(4,4-Dimethylpent-1-en-3-ylsulfanyl)-4,4-dimethylpent-1-ene
CID 19043507

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene?
The IUPAC name of 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene (CID 123500225) is 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene.
What is the SMILES notation for 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene?
The canonical SMILES for 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene is C=CC(C)(C)CC=CSCCCC.
What is the InChIKey of 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene?
The InChIKey is GBCHOZIXXUNROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-5-7-10-13-11-8-9-12(3,4)6-2/h6,8,11H,2,5,7,9-10H2,1,3-4H3.
What are the key properties of 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene?
1-butylsulfanyl-4,4-dimethylhexa-1,5-diene has a molecular weight of 198.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4,4-dimethylhexa-1,5-diene is sourced from PubChem (CID 123500225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).