(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate

C15H28O2S — CID 167002703

IUPAC(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate
SMILESC/C=C(/C)C(CC)CC(=O)OC(S)CC(C)(C)C
InChIInChI=1S/C15H28O2S/c1-7-11(3)12(8-2)9-13(16)17-14(18)10-15(4,5)6/h7,12,14,18H,8-10H2,1-6H3/b11-7-
InChIKeyVCYZQCIWVAGMGF-XFFZJAGNSA-N
MW272.45 g/mol
LogP4.60
Rot. Bonds6

About (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate

(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate (PubChem CID 167002703) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate
PubChem CID167002703
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate
SMILESC/C=C(/C)C(CC)CC(=O)OC(S)CC(C)(C)C
InChIInChI=1S/C15H28O2S/c1-7-11(3)12(8-2)9-13(16)17-14(18)10-15(4,5)6/h7,12,14,18H,8-10H2,1-6H3/b11-7-
InChIKeyVCYZQCIWVAGMGF-XFFZJAGNSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate?
The IUPAC name of (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate (CID 167002703) is (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate.
What is the SMILES notation for (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate?
The canonical SMILES for (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate is C/C=C(/C)C(CC)CC(=O)OC(S)CC(C)(C)C.
What is the InChIKey of (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate?
The InChIKey is VCYZQCIWVAGMGF-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H28O2S/c1-7-11(3)12(8-2)9-13(16)17-14(18)10-15(4,5)6/h7,12,14,18H,8-10H2,1-6H3/b11-7-.
What are the key properties of (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate?
(3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate has a molecular weight of 272.45 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-sulfanylbutyl) (Z,3S)-3-ethyl-4-methylhex-4-enoate is sourced from PubChem (CID 167002703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).