(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane

C9H18OS3 — CID 162878738

IUPAC(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane
SMILESC/C=C/[S@@](=O)[C@H](CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+/t9-,13-/m1/s1
InChIKeyHIHJEOZFTWFLTC-MVFNXAMHSA-N
MW238.44 g/mol
LogP3.80
Rot. Bonds7

About (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane

(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane (PubChem CID 162878738) has the molecular formula C9H18OS3 and a molecular weight of 238.44 g/mol. Its IUPAC name is (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane.

Molecular Properties

Compound Name(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane
PubChem CID162878738
Molecular FormulaC9H18OS3
Molecular Weight238.44 g/mol
Exact Mass238.05
IUPAC Name(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane
SMILESC/C=C/[S@@](=O)[C@H](CC)SSCCC
InChIInChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+/t9-,13-/m1/s1
InChIKeyHIHJEOZFTWFLTC-MVFNXAMHSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide
CID 20216911
1-(1-Propenylthio)propyl propyl disulfide
CID 5352790
(Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide
CID 10214435
1-(Methylsulfinyl)propyl 1-propenyl disulfide
CID 14704628
6-Ethyl-4,5,7-trithia-2,8-decadiene
CID 5352375
e-3-Methylsulfinyl-2-propenyl s-butyl disulfide
CID 11138782
2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
CID 131751979
1-(1-Propenylsulfinyl)propyl propyl disulfide
CID 14412549
1-Propenyl 1-(propylsulfinyl)propyl disulfide
CID 88076797
1-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
CID 88076835
Methyl 1-(1-propenylsulfinyl)propyl disulfide
CID 101415608
1-Propenyl 1-(1-propenylthio)propyl disulfide
CID 131752500

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane?
The IUPAC name of (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane (CID 162878738) is (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane.
What is the SMILES notation for (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane?
The canonical SMILES for (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane is C/C=C/[S@@](=O)[C@H](CC)SSCCC.
What is the InChIKey of (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane?
The InChIKey is HIHJEOZFTWFLTC-MVFNXAMHSA-N. The full InChI is InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+/t9-,13-/m1/s1.
What are the key properties of (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane?
(1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane has a molecular weight of 238.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(R)-[(E)-prop-1-enyl]sulfinyl]-1-(propyldisulfanyl)propane is sourced from PubChem (CID 162878738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).