2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial

C11H20S2 — CID 173273643

IUPAC2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial
SMILESCCCC(C)(C=S)C(=S)C(C)CC
InChIInChI=1S/C11H20S2/c1-5-7-11(4,8-12)10(13)9(3)6-2/h8-9H,5-7H2,1-4H3
InChIKeyXPRUGZJKFFRLDR-UHFFFAOYSA-N
MW216.41 g/mol
LogP4.21
Rot. Bonds6

About 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial

2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial (PubChem CID 173273643) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial.

Molecular Properties

Compound Name2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial
PubChem CID173273643
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial
SMILESCCCC(C)(C=S)C(=S)C(C)CC
InChIInChI=1S/C11H20S2/c1-5-7-11(4,8-12)10(13)9(3)6-2/h8-9H,5-7H2,1-4H3
InChIKeyXPRUGZJKFFRLDR-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methylhexane-3-thione
CID 145030562
3-methyl-3-propylhexan-2-ol
CID 20501676
2-methyl-2-(2-methylbutanoylamino)pentanoic acid
CID 43618557
(Z)-5-methyl-4-propylhept-3-ene
CID 145358469
4-ethylidene-3-methyloctane
CID 90798217
2-ethyl-2,6-dimethylheptanethial
CID 57421669
2,4-dimethyl-3-propylhexane-2,3-diol
CID 69305500
3,7,7-trimethyloctan-4-one
CID 63717585
3,6,6-trimethylnon-4-ene
CID 123647444
6-butan-2-yl-4,4-diethyl-5-propan-2-yldec-5-ene
CID 141158605
(Z)-2-(2,2,4-trimethylhexan-3-ylideneamino)ethenamine
CID 155223143
(E)-5-hydroxy-4,5-dimethyloct-2-enal
CID 87291913

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial?
The IUPAC name of 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial (CID 173273643) is 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial.
What is the SMILES notation for 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial?
The canonical SMILES for 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial is CCCC(C)(C=S)C(=S)C(C)CC.
What is the InChIKey of 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial?
The InChIKey is XPRUGZJKFFRLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-5-7-11(4,8-12)10(13)9(3)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial?
2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial has a molecular weight of 216.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-propyl-3-sulfanylidenehexanethial is sourced from PubChem (CID 173273643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).