1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate

C17H19ClO5S — CID 12861796

IUPAC1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate
SMILESCCCCc1[o+]c(C)cc2c1sc1ccc(C)cc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H19OS.ClHO4/c1-4-5-6-15-17-14(10-12(3)18-15)13-9-11(2)7-8-16(13)19-17;2-1(3,4)5/h7-10H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOXZXWMSCYMFWCN-UHFFFAOYSA-M
MW370.85 g/mol
LogP1.13
Rot. Bonds3

About 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate

1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate (PubChem CID 12861796) has the molecular formula C17H19ClO5S and a molecular weight of 370.85 g/mol. Its IUPAC name is 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate.

Molecular Properties

Compound Name1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate
PubChem CID12861796
Molecular FormulaC17H19ClO5S
Molecular Weight370.85 g/mol
Exact Mass370.06
IUPAC Name1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate
SMILESCCCCc1[o+]c(C)cc2c1sc1ccc(C)cc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H19OS.ClHO4/c1-4-5-6-15-17-14(10-12(3)18-15)13-9-11(2)7-8-16(13)19-17;2-1(3,4)5/h7-10H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOXZXWMSCYMFWCN-UHFFFAOYSA-M
XLogP1.13
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 144955696
7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
2-methyl-8-[2-(6-methyldibenzothiophen-2-yl)ethyl]dibenzothiophene
CID 138662442
8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
CID 126613725
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 158383923
2-(hydroxymethyl)-5-methyl-1-benzothiophen-3-ol
CID 130914616
5,10,17-trimethyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15(20),16,18-decaene
CID 134909158
3-butyl-1,7-dimethylisoquinoline
CID 122471104
3-amino-N-butyl-N-(2-hydroxyethyl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932257
2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888383

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate?
The IUPAC name of 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate (CID 12861796) is 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate.
What is the SMILES notation for 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate?
The canonical SMILES for 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate is CCCCc1[o+]c(C)cc2c1sc1ccc(C)cc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate?
The InChIKey is OXZXWMSCYMFWCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19OS.ClHO4/c1-4-5-6-15-17-14(10-12(3)18-15)13-9-11(2)7-8-16(13)19-17;2-1(3,4)5/h7-10H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate?
1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate has a molecular weight of 370.85 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,6-dimethyl-[1]benzothiolo[2,3-c]pyran-2-ium perchlorate is sourced from PubChem (CID 12861796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).