(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene

C10H20S — CID 6420820

IUPAC(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene
SMILESCCSC/C=C/CC(C)(C)C
InChIInChI=1S/C10H20S/c1-5-11-9-7-6-8-10(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyQIQRCUARQYUERU-VOTSOKGWSA-N
MW172.34 g/mol
LogP3.73
Rot. Bonds4

About (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene

(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene (PubChem CID 6420820) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene.

Molecular Properties

Compound Name(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene
PubChem CID6420820
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene
SMILESCCSC/C=C/CC(C)(C)C
InChIInChI=1S/C10H20S/c1-5-11-9-7-6-8-10(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+
InChIKeyQIQRCUARQYUERU-VOTSOKGWSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.73
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

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(5E)-3,3,5-trimethyl-7,7-bis(methylsulfanyl)hepta-1,5-diene
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CID 12453919
3,3-Dimethyl-4-[(propan-2-yl)sulfanyl]hexa-1,5-diene
CID 13263818
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2,6-Octadienyl sulfide
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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene?
The IUPAC name of (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene (CID 6420820) is (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene.
What is the SMILES notation for (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene?
The canonical SMILES for (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene is CCSC/C=C/CC(C)(C)C.
What is the InChIKey of (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene?
The InChIKey is QIQRCUARQYUERU-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H20S/c1-5-11-9-7-6-8-10(2,3)4/h6-7H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene?
(E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene has a molecular weight of 172.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethylsulfanyl-5,5-dimethylhex-2-ene is sourced from PubChem (CID 6420820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).