O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate

C18H26O2S4 — CID 87236422

IUPACO-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC(SC(=S)OCCCC)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S4/c1-4-6-12-19-17(21)23-16(15-10-8-14(3)9-11-15)24-18(22)20-13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyAFQQQRWGSIPYDA-UHFFFAOYSA-N
MW402.67 g/mol
LogP6.66
Rot. Bonds9

About O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate

O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate (PubChem CID 87236422) has the molecular formula C18H26O2S4 and a molecular weight of 402.67 g/mol. Its IUPAC name is O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate
PubChem CID87236422
Molecular FormulaC18H26O2S4
Molecular Weight402.67 g/mol
Exact Mass402.08
IUPAC NameO-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate
SMILESCCCCOC(=S)SC(SC(=S)OCCCC)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S4/c1-4-6-12-19-17(21)23-16(15-10-8-14(3)9-11-15)24-18(22)20-13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyAFQQQRWGSIPYDA-UHFFFAOYSA-N
XLogP6.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.67
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
CID 54759029
CID 54759029
(4-methylphenoxy)-propoxymethanethione
CID 14022571
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
O-butyl benzylsulfanylmethanethioate
CID 22192
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
O-hexyl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylmethanethioate
CID 88824541
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
(4-methylphenyl)-propoxymethanol
CID 142200249
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
1-(4-butoxy-1-chlorobutan-2-yl)-4-methylbenzene
CID 79436616

Frequently Asked Questions

What is the IUPAC name of O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate?
The IUPAC name of O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate (CID 87236422) is O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate.
What is the SMILES notation for O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate?
The canonical SMILES for O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate is CCCCOC(=S)SC(SC(=S)OCCCC)c1ccc(C)cc1.
What is the InChIKey of O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate?
The InChIKey is AFQQQRWGSIPYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S4/c1-4-6-12-19-17(21)23-16(15-10-8-14(3)9-11-15)24-18(22)20-13-7-5-2/h8-11,16H,4-7,12-13H2,1-3H3.
What are the key properties of O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate?
O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate has a molecular weight of 402.67 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl [butoxycarbothioylsulfanyl-(4-methylphenyl)methyl]sulfanylmethanethioate is sourced from PubChem (CID 87236422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).