6-chloro-2-hexylsulfanylnaphthalene-1,4-dione

C16H17ClO2S — CID 19909011

IUPAC6-chloro-2-hexylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCSC1=CC(=O)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C16H17ClO2S/c1-2-3-4-5-8-20-15-10-14(18)13-9-11(17)6-7-12(13)16(15)19/h6-7,9-10H,2-5,8H2,1H3
InChIKeyXCYCCUATQDCLDL-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.92
Rot. Bonds6

About 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione

6-chloro-2-hexylsulfanylnaphthalene-1,4-dione (PubChem CID 19909011) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-chloro-2-hexylsulfanylnaphthalene-1,4-dione
PubChem CID19909011
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name6-chloro-2-hexylsulfanylnaphthalene-1,4-dione
SMILESCCCCCCSC1=CC(=O)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C16H17ClO2S/c1-2-3-4-5-8-20-15-10-14(18)13-9-11(17)6-7-12(13)16(15)19/h6-7,9-10H,2-5,8H2,1H3
InChIKeyXCYCCUATQDCLDL-UHFFFAOYSA-N
XLogP4.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-heptylsulfanylnaphthalene-1,4-dione
CID 57411027
5-chloro-2-nonylsulfanylaniline
CID 43129563
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CID 71322457
1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone
CID 70618536
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
2-hexylsulfanyl-5-(4-hexylsulfanyl-2,5-dihydroxyphenyl)benzene-1,4-diol
CID 53240749
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
6-chloro-2,3-dipropylinden-1-one
CID 10490816
3-pentylsulfanylpyrrole-2,5-dione
CID 138633167

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione (CID 19909011) is 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione is CCCCCCSC1=CC(=O)c2cc(Cl)ccc2C1=O.
What is the InChIKey of 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione?
The InChIKey is XCYCCUATQDCLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-2-3-4-5-8-20-15-10-14(18)13-9-11(17)6-7-12(13)16(15)19/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione?
6-chloro-2-hexylsulfanylnaphthalene-1,4-dione has a molecular weight of 308.83 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-hexylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 19909011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).