4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one

C9H14OS4 — CID 174462747

IUPAC4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one
SMILESC=CC(=O)C(S)CC1CSC(CS)S1
InChIInChI=1S/C9H14OS4/c1-2-7(10)8(12)3-6-5-13-9(4-11)14-6/h2,6,8-9,11-12H,1,3-5H2
InChIKeyYNWWOBCHTNFCTR-UHFFFAOYSA-N
MW266.48 g/mol
LogP2.53
Rot. Bonds5

About 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one

4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one (PubChem CID 174462747) has the molecular formula C9H14OS4 and a molecular weight of 266.48 g/mol. Its IUPAC name is 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one.

Molecular Properties

Compound Name4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one
PubChem CID174462747
Molecular FormulaC9H14OS4
Molecular Weight266.48 g/mol
Exact Mass265.99
IUPAC Name4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one
SMILESC=CC(=O)C(S)CC1CSC(CS)S1
InChIInChI=1S/C9H14OS4/c1-2-7(10)8(12)3-6-5-13-9(4-11)14-6/h2,6,8-9,11-12H,1,3-5H2
InChIKeyYNWWOBCHTNFCTR-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[[2-[[2-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]phenyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602022
3-methyl-2-oxo-1-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]but-3-ene-1-sulfonic acid
CID 175238959
S-[[2-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22929134
[2-[6-[[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]hexylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602060
S-[[2-[[3-[[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanylmethyl]cyclohexyl]methylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602089
4-amino-5-sulfanylpent-1-en-3-one
CID 18331998
CID 172688738
CID 172688738
S-[[2-[2-[5-[2-[4-(prop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]ethylsulfanyl]thiophen-2-yl]sulfanylethyl]-1,3-dithiolan-4-yl]methyl] prop-2-enethioate
CID 22602245
[2-[2-[[4-[2-[4-(prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethyl]phenyl]methylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 87796163
[2-[3-[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]propylsulfanyl]ethylsulfanyl]propyl]-1,3-dithiolan-4-yl]methanethiol
CID 87796612
2-(thiiran-2-yl)acetaldehyde
CID 173123959
S-[[2-[[2-[[4-(2-methylprop-2-enoylsulfanylmethyl)-1,3-dithiolan-2-yl]methylsulfanyl]cyclohexyl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl] 2-methylprop-2-enethioate
CID 22602278

Frequently Asked Questions

What is the IUPAC name of 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one?
The IUPAC name of 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one (CID 174462747) is 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one.
What is the SMILES notation for 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one?
The canonical SMILES for 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one is C=CC(=O)C(S)CC1CSC(CS)S1.
What is the InChIKey of 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one?
The InChIKey is YNWWOBCHTNFCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS4/c1-2-7(10)8(12)3-6-5-13-9(4-11)14-6/h2,6,8-9,11-12H,1,3-5H2.
What are the key properties of 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one?
4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one has a molecular weight of 266.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanyl-5-[2-(sulfanylmethyl)-1,3-dithiolan-4-yl]pent-1-en-3-one is sourced from PubChem (CID 174462747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).