1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane

C8H16OS2 — CID 524110

IUPAC1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane
SMILESC=CCOCC(CSC)SC
InChIInChI=1S/C8H16OS2/c1-4-5-9-6-8(11-3)7-10-2/h4,8H,1,5-7H2,2-3H3
InChIKeyXVCHWYZDFBUKMR-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.28
Rot. Bonds7

About 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane

1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane (PubChem CID 524110) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane.

Molecular Properties

Compound Name1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane
PubChem CID524110
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane
SMILESC=CCOCC(CSC)SC
InChIInChI=1S/C8H16OS2/c1-4-5-9-6-8(11-3)7-10-2/h4,8H,1,5-7H2,2-3H3
InChIKeyXVCHWYZDFBUKMR-UHFFFAOYSA-N
XLogP2.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

S-Butylxanthic acid, O-Allyl ester
CID 13277707
2-Butylthio-2,5-dihydrofuran
CID 129804673
6-[(E)-3-methoxyprop-1-enyl]sulfanylhexane-1-thiol
CID 176422603
6-[(Z)-3-methoxyprop-1-enyl]sulfanylhexane-1-thiol
CID 176422604
O-prop-2-enyl ethylsulfanylmethanethioate
CID 14324991
3-Methoxy-3-methylsulfanylprop-1-ene
CID 18720097
1-[(E)-3-methoxyprop-1-enyl]sulfanylhexane
CID 19843653
S-(3-prop-2-enoxypropyl) ethanethioate
CID 20097443
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
Trimethyl(2-prop-2-enoxyethylsulfanylmethyl)silane
CID 23024179
3-Methoxy-1-hexylthio-1-propene
CID 54335577
1-(Ethylsulfanylmethylsulfanyl)-3-(2-prop-2-enoxyethoxy)propane
CID 57637468

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane?
The IUPAC name of 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane (CID 524110) is 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane.
What is the SMILES notation for 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane?
The canonical SMILES for 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane is C=CCOCC(CSC)SC.
What is the InChIKey of 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane?
The InChIKey is XVCHWYZDFBUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-4-5-9-6-8(11-3)7-10-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane?
1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane has a molecular weight of 192.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(methylsulfanyl)-3-prop-2-enoxypropane is sourced from PubChem (CID 524110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).