(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene

C15H30S — CID 20765243

IUPAC(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene
SMILESCC(SC/C=C/CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30S/c1-13(15(5,6)7)16-12-10-8-9-11-14(2,3)4/h8,10,13H,9,11-12H2,1-7H3/b10-8+
InChIKeyUQNPFHZXNUAXKW-CSKARUKUSA-N
MW242.47 g/mol
LogP5.54
Rot. Bonds5

About (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene

(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene (PubChem CID 20765243) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene.

Molecular Properties

Compound Name(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene
PubChem CID20765243
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene
SMILESCC(SC/C=C/CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H30S/c1-13(15(5,6)7)16-12-10-8-9-11-14(2,3)4/h8,10,13H,9,11-12H2,1-7H3/b10-8+
InChIKeyUQNPFHZXNUAXKW-CSKARUKUSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2,7,7-trimethyloct-3-enenitrile
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(E)-7,7-dimethyloct-3-enoic acid
CID 155169121
(E)-10,10-dimethylundec-5-ene
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N-(2-methoxyethyl)-7,7-dimethyloct-3-en-1-amine
CID 79599695
3,3-dimethyl-1-propan-2-ylsulfanylbutane
CID 59772812
(Z)-2,2-dimethylnonadec-7-ene
CID 176613705
N-(7,7-dimethyloct-3-enyl)cyclopropanamine
CID 79591091
4,4-dimethyl-1-propan-2-ylsulfanylpentane
CID 59397742
(3Z,6Z,9Z,12Z,15Z,18Z)-23,23-dimethyltetracosa-3,6,9,12,15,18-hexaene
CID 140672812

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene?
The IUPAC name of (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene (CID 20765243) is (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene.
What is the SMILES notation for (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene?
The canonical SMILES for (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene is CC(SC/C=C/CCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene?
The InChIKey is UQNPFHZXNUAXKW-CSKARUKUSA-N. The full InChI is InChI=1S/C15H30S/c1-13(15(5,6)7)16-12-10-8-9-11-14(2,3)4/h8,10,13H,9,11-12H2,1-7H3/b10-8+.
What are the key properties of (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene?
(E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene has a molecular weight of 242.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,3-dimethylbutan-2-ylsulfanyl)-6,6-dimethylhept-2-ene is sourced from PubChem (CID 20765243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).