1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone

C18H20OS — CID 23117359

IUPAC1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone
SMILESCCCCc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2
InChIInChI=1S/C18H20OS/c1-3-4-5-13-6-9-16-14(10-13)7-8-15-11-17(12(2)19)20-18(15)16/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyKVWPNTISUBMGIK-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.06
Rot. Bonds4

About 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone

1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone (PubChem CID 23117359) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone
PubChem CID23117359
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone
SMILESCCCCc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2
InChIInChI=1S/C18H20OS/c1-3-4-5-13-6-9-16-14(10-13)7-8-15-11-17(12(2)19)20-18(15)16/h6,9-11H,3-5,7-8H2,1-2H3
InChIKeyKVWPNTISUBMGIK-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-octyl-2,3-dihydroinden-1-one
CID 67248522
2,7-dipropyl-9,10-dihydrophenanthrene
CID 159085021
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
(NE)-N-(5-pentyl-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 87785621
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
(E)-N-[(E)-1-(7-octyl-9,10-dihydrophenanthren-2-yl)ethylideneamino]propan-2-imine
CID 172934411
1-(4-butyl-2-chlorophenyl)ethanone
CID 106659109
7-butyl-2-(4-chlorophenyl)-3-fluoro-9,10-dihydrophenanthrene
CID 139883454
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
(5-butyl-1,3-dioxoinden-2-yl) acetate
CID 139642974
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877
7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
CID 139883296

Frequently Asked Questions

What is the IUPAC name of 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone?
The IUPAC name of 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone (CID 23117359) is 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone.
What is the SMILES notation for 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone?
The canonical SMILES for 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone is CCCCc1ccc2c(c1)CCc1cc(C(C)=O)sc1-2.
What is the InChIKey of 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone?
The InChIKey is KVWPNTISUBMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-3-4-5-13-6-9-16-14(10-13)7-8-15-11-17(12(2)19)20-18(15)16/h6,9-11H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone?
1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone has a molecular weight of 284.42 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-butyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)ethanone is sourced from PubChem (CID 23117359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).