(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene

C14H28S — CID 58868632

IUPAC(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene
SMILESC/C(=C/C(C)(C)C)CSCCC(C)(C)C
InChIInChI=1S/C14H28S/c1-12(10-14(5,6)7)11-15-9-8-13(2,3)4/h10H,8-9,11H2,1-7H3/b12-10-
InChIKeyFBVRJVMJOMJJSN-BENRWUELSA-N
MW228.44 g/mol
LogP5.15
Rot. Bonds4

About (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene

(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene (PubChem CID 58868632) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene.

Molecular Properties

Compound Name(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene
PubChem CID58868632
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene
SMILESC/C(=C/C(C)(C)C)CSCCC(C)(C)C
InChIInChI=1S/C14H28S/c1-12(10-14(5,6)7)11-15-9-8-13(2,3)4/h10H,8-9,11H2,1-7H3/b12-10-
InChIKeyFBVRJVMJOMJJSN-BENRWUELSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene?
The IUPAC name of (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene (CID 58868632) is (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene.
What is the SMILES notation for (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene?
The canonical SMILES for (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene is C/C(=C/C(C)(C)C)CSCCC(C)(C)C.
What is the InChIKey of (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene?
The InChIKey is FBVRJVMJOMJJSN-BENRWUELSA-N. The full InChI is InChI=1S/C14H28S/c1-12(10-14(5,6)7)11-15-9-8-13(2,3)4/h10H,8-9,11H2,1-7H3/b12-10-.
What are the key properties of (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene?
(Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene has a molecular weight of 228.44 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-dimethylbutylsulfanyl)-2,4,4-trimethylpent-2-ene is sourced from PubChem (CID 58868632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).